David Holec

1 - 280 out of 280Page size: 500

Research output

  1. 2025
  2. Published

    Metastable AlB2 structured TM-Si-B2±z (TM = Ti, Zr, Hf) solid solutions from first-principles

    Gutschka, C., Zauner, L., Glechner, T., Holec, D. & Riedl, H., 4 Mar 2025, In: Acta materialia. 289.2025, 1 May, 12 p.

    Research output: Contribution to journal › Article › Research › peer-review

  3. Published

    Effect of tramp elements on the microstructural evolution of a ferritic-pearlitic steel

    Hatzenbichler, L., Vincely, C., Haslberger, P., Galler, M., Glushko, O., Holec, D., Clemens, H. & Schnitzer, R., 21 Feb 2025, In: Practical metallography = Praktische Metallographie. 62.2025, 3, p. 148-175 28 p.

    Research output: Contribution to journal › Article › Research

  4. Published

    Harvesting superior intrinsic plasticity in nitride ceramics with negative stacking fault energy

    Huang, Y., Chen, Z., Meindlhumer, M., Hahn, R., Holec, D., Leiner, T., Maier-Kiener, V., Zheng, Y., Zhang, Z., Hatzenbichler, L., Riedl, H., Mitterer, C. & Zhang, Z., 23 Jan 2025, In: Acta Materialia. 286.2025, 1 March, 15 p., 120774.

    Research output: Contribution to journal › Article › Research › peer-review

  5. Published

    Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: A case study of silicon nitride

    Nayak, G. K., Srinivasan, P., Todt, J., Daniel, R., Nicolini, P. & Holec, D., 6 Jan 2025, In: Computational materials science. 249.2025, 5 February, 11 p., 113629.

    Research output: Contribution to journal › Article › Research › peer-review

  6. 2024
  7. Published

    Magnetic moments in CrN-based systems are robust: An ab initio study of alloys and superlattices

    Matas, M., Mayrhofer, P. H. & Holec, D., 23 Nov 2024, In: Surface & coatings technology. 496.2025, 15 January, 8 p., 131540.

    Research output: Contribution to journal › Article › Research › peer-review

  8. Published

    Hydrogen penetration into the NiTi superelastic alloy investigated in-situ by synchrotron diffraction experiments

    Weiser, A., Todt, J., Holcova, J., Zalezak, T., Paulik, A., Holec, D., Jary, M., Zobac, O., Mrazek, J., Frenzel, J., Keckes, J. & Dlouhý, A., 23 Jul 2024, In: Acta materialia. 277.2024, 15 September, 11 p., 120217.

    Research output: Contribution to journal › Article › Research › peer-review

  9. Published

    Possible charge ordering and anomalous transport in graphene/graphene quantum dot heterostructure

    Roy, R., Holec, D., Michal, L., Hemzal, D., Sarkar, S., Kumar, G. S., Nečas, D., Dhankhar, M., Kaushik, P., Gómez, I. J. & Zajíčková, L., 3 Jul 2024, In: Journal of physics (Condensed matter). 2024, 36, 12 p., 265601.

    Research output: Contribution to journal › Article › Research › peer-review

  10. Published

    Ab initio study of oxygen vacancy filament formation at Ta/HfO2 interface

    Zhang, D., Wang, J., Wu, Q., Du, Y. & Holec, D., Jun 2024, In: Surfaces and Interfaces. 49.2024, June, 11 p., 104418.

    Research output: Contribution to journal › Article › Research › peer-review

  11. E-pub ahead of print

    Nanocomposite versus solid solution formation in the TiSiN system

    Schalk, N., Moritz, Y., Nayak, G. K., Holec, D., Hugenschmidt, C., Burwitz, V. V., Mathes, L., Schiester, M., Saringer, C., Czettl, C., Pohler, M., Mitterer, C. & Tkadletz, M., 30 May 2024, (E-pub ahead of print) In: Acta materialia. 275.2024, 15 August, 10 p., 120063.

    Research output: Contribution to journal › Article › Research › peer-review

  12. Published

    Interplay between alloying and tramp element effects on temper embrittlement in bcc iron: DFT and thermodynamic insights

    Reiners-Sakic, A., Schnitzer, R. & Holec, D., 27 May 2024, In: Acta materialia. 275.2024, 15 August, 12 p., 120044.

    Research output: Contribution to journal › Article › Research › peer-review

  13. Published

    Predictive Model for Catalytic Methane Pyrolysis

    Pototschnig, U., Matas, M., Scheiblehner, D., Neuschitzer, D., Obenaus-Emler, R., Antrekowitsch, H. & Holec, D., 25 May 2024, In: Journal of physical chemistry C (C, Nanomaterials and interfaces). 128.2024, 22, p. 9034-9040 7 p.

    Research output: Contribution to journal › Article › Research › peer-review

  14. Published

    Effect of Nb incorporation in Mo2BC coatings on structural and mechanical properties—Ab initio modelling and experiment

    Zenisek, J., Soucek, P., Ondračka, P., Czigány, Z., Buršíková, V., Holec, D., Balazsi, K. & Vasina, P., 15 Apr 2024, In: Acta materialia. 268.2024, 15 April, 12 p., 119741.

    Research output: Contribution to journal › Article › Research › peer-review

  15. Published

    Structure–Property Relations in Pb-Supersaturated Metastable Sn-Rich Pb-Sn Alloys

    Friák, M., Cipek, P., Pavlu, J., Zobac, O., Roupcova, P., Miháliková, I., Holec, D., Msallamova, S. & Michalcova, A., 4 Apr 2024, In: Metallurgical and materials transactions. A, Physical metallurgy and materials science . 55.2024, June, p. 1867-1877 11 p.

    Research output: Contribution to journal › Article › Research › peer-review

  16. Published

    Elucidating effects of Eu and P on solidification and precipitation of Al-7Si-0.3Mg based alloys refined by Ta and TiB2

    Spáčil, I., Gehringer, D., Holec, D., Albu, M. & LI, J., 25 Mar 2024, In: Journal of alloys and compounds. 978.2024, 25 March, 16 p., 173343.

    Research output: Contribution to journal › Article › Research › peer-review

  17. Published

    A model for catalytic methane pyrolysis - A DFT study

    Matas, M., Pototschnig, U. & Holec, D., 2024.

    Research output: Contribution to conference › Poster › Research › peer-review

  18. Published

    Influence of Sc, Y, Ti, Zr, Hf, V, Nb, and Ta on structural and mechanical properties of Cr-Al-N coatings

    Mayrhofer, P., Zhou, L. & Holec, D., 2024, In: Berg- und hüttenmännische Monatshefte : BHM. 169.2024, 7, p. 375-380 6 p.

    Research output: Contribution to journal › Article › Research

  19. 2023
  20. E-pub ahead of print

    W18O49 Nanowhiskers Decorating SiO2 Nanofibers: Lessons from in situ SEM/TEM growth to large scale synthesis and fundamental structural understanding

    Kundrat, V., Bukvisova, K., Novak, L., Prucha, L., Houben, L., Zalesak, J., Vukusic, A., Holec, D., Tenne, R. & Pinkas, J., 5 Dec 2023, (E-pub ahead of print) In: Crystal growth & design. 24.2024, 1, p. 378-390 13 p.

    Research output: Contribution to journal › Article › Research › peer-review

  21. Published

    sqsgenerator

    Holec, D. (Producer), Gehringer, D. (Producer) & Friák, M. (Producer), 21 Nov 2023

    Research output: Non-textual form › Software › Transfer

  22. Published

    Revealing effects of solute Ta on solidification and precipitation of Al-7Si-0.3Mg based alloys

    Spacil, I., Holec, D., Albu, M. & LI, J., Aug 2023, In: Materialia. 30.2023, August, 17 p., 101846.

    Research output: Contribution to journal › Article › Research › peer-review

  23. E-pub ahead of print

    On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing

    Leiner, T., Koutná, N., Janovec, J., Zelený, M., Mayrhofer, P. H. & Holec, D., 29 Jun 2023, (E-pub ahead of print) In: Vacuum. 215.2023, September, 9 p., 112329.

    Research output: Contribution to journal › Article › Research › peer-review

  24. Published

    Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study

    Gehringer, D., Huber, L., Neugebauer, J. & Holec, D., 23 Jun 2023, In: Physical review materials . 7.2023, 6, 14 p., 063604.

    Research output: Contribution to journal › Article › Research › peer-review

  25. E-pub ahead of print

    On the stability of Ti(Mn,Al)2 C14 Laves phase in an intermetallic Ti–42Al–5Mn alloy

    Graf, G., Seyffertitz, M., Spörk-Erdely, P., Clemens, H., Stark, A., Hatzenbichler, L., Holec, D., Burtscher, M., Kiener, D., Li, X. & Liu, K., 11 Jun 2023, (E-pub ahead of print) In: Intermetallics. 161.2023, October, 9 p., 107962.

    Research output: Contribution to journal › Article › Research › peer-review

  26. Published

    Corrigendum to “Stabilization of Al3Zr allotropes in dilute aluminum alloys via the addition of ternary elements” [Materialia 21 (2022) 101321]

    Schmid, F., Gehringer, D., Kremmer, T., Cattini, L., Uggowitzer, P., Holec, D. & Pogatscher, S., Jun 2023, In: Materialia. 29.2023, June, 1 p., 101733.

    Research output: Contribution to journal › Comment/debate › peer-review

  27. Published

    Impact of d‑states on transition metal impurity diffusion in TiN

    Nayak, G. K., Holec, D. & Zelený, M., 22 May 2023, In: Scientific reports (London : Nature Publishing Group). 2023, 13, 11 p., 8244.

    Research output: Contribution to journal › Article › Research › peer-review

  28. Published

    Models of configurationally-complex alloys made simple

    Gehringer, D., Friák, M. & Holec, D., May 2023, In: Computer physics communications. 286.2023, May, 11 p., 108664.

    Research output: Contribution to journal › Article › Research › peer-review

  29. E-pub ahead of print

    On correlations between local chemistry, distortions and kinetics in high entropy nitrides: An ab initio study

    Nayak, G. K., Kretschmer, A., Mayrhofer, P. H. & Holec, D., 19 Apr 2023, (E-pub ahead of print) In: Acta materialia. 255.2023, 15 August, 9 p., 118951.

    Research output: Contribution to journal › Article › Research › peer-review

  30. Published

    Phase stability of TiAl-based BCC high entropy alloys

    Hatzenbichler, L., Zeisl, S., Clemens, H. & Holec, D., 7 Apr 2023, In: Intermetallics. 158.2023, July, 9 p., 107893.

    Research output: Contribution to journal › Article › Research › peer-review

  31. Published

    Spontaneous formation of carbon dots helps to distinguish molecular fluorophores species

    Gómez, I. J., Vazquez Sulleiro, M., Pizúrová, N., Bednařík, A., Lepcio, P., Holec, D., Preisler, J. & Zajickkova, L., 1 Feb 2023, In: Applied surface science. 610.2023, 1 February, 9 p., 155536.

    Research output: Contribution to journal › Article › Research › peer-review

  32. Published

    Physics-informed neural network for predicting Gibbs free energy

    Vincely, C., Sakic, A., Dave, V., Povoden-Karadeniz, E., Rückert, E. & Holec, D., 2023.

    Research output: Contribution to conference › Poster › Research

  33. Published

    Realistic structural properties of amorphous SiNx from machine-learning-assisted molecular dynamics

    Nayak, G. K., Prashanth, S., Todt, J., Daniel, R. & Holec, D., 2023.

    Research output: Contribution to conference › Poster › Research

  34. Published

    Tailoring α2/γ and γ/γ interfaces in TiAl alloys via segregation: A multi-method study

    Gehringer, D., Holec, D., Huber, L. & Neugebauer, J., 2023.

    Research output: Contribution to conference › Poster › Research

  35. 2022
  36. Published

    Elucidation of formation and transformation mechanisms of Ca-rich Laves phase in Mg-Al-Ca-Mn alloys

    LI, J., Zhou, X., Breen, A., Peng, Z., Su, J., Kürnsteiner, P., Correa, M. J. D., Chwałek, M. L., Wang, H., Holec, D., Mayer, J. & Dehm, G., 20 Dec 2022, In: Journal of alloys and compounds. 928.2022, 20 December, p. 1-12 12 p., 167177.

    Research output: Contribution to journal › Article › Research › peer-review

  37. Published

    Long-Range Magnetic Order in Nickel Hydroxide-Functionalized Graphene Quantum Dots

    Michal, L., Roy, R., Holec, D., Perez, J. G., Pizurová, N., Necas, D., Doleckova, A., Medalova, J., Lepcio, P. & Zajickkova, L., 7 Dec 2022, In: Journal of physical chemistry letters. 13.2022, 49, p. 11536-11542 7 p.

    Research output: Contribution to journal › Article › Research › peer-review

  38. E-pub ahead of print

    The effect of zirconium on the Ti-(42-46 at.%)Al system

    Musi, M., Kardos, S., Hatzenbichler, L., Holec, D., Stark, A., Allen, M., Güther, V., Clemens, H. & Spörk-Erdely, P., 2 Oct 2022, (E-pub ahead of print) In: Acta materialia. 241.2022, December, 13 p., 118414.

    Research output: Contribution to journal › Article › Research › peer-review

  39. Published

    Ab initio study of alloying Impact on the stability of cementite in transformation-Induced plasticity-assisted advanced steels

    Sakic, A., Hofer, C., Schnitzer, R. & Holec, D., 18 Sept 2022, In: Advanced engineering materials. 24.2022, 11, 10 p., 2200532.

    Research output: Contribution to journal › Article › Research › peer-review

  40. Published

    Precipitation-based grain boundary design alters Inter- to Trans-granular Fracture in AlCrN Thin Films

    Meindlhumer, M., Ziegelwanger, T., Zalesak, J., Hans, M., Löfler, L., Spor, S., Jäger, N., Stark, A., Hruby, H., Daniel, R., Holec, D., Schneider, J. M., Mitterer, C. & Keckes, J., 15 Sept 2022, In: Acta materialia. 237.2022, 15 September, 18 p., 118156.

    Research output: Contribution to journal › Article › Research › peer-review

  41. E-pub ahead of print

    On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys

    Abdoshahi, N., Dehghani, M., Ruban, A. V., Friák, M., Šob, M., Spitaler, J. & Holec, D., 24 Aug 2022, (E-pub ahead of print) In: Acta materialia. 240.2022, November, p. 118268 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  42. Published

    W 4f electron binding energies in amorphous W-B-C systems

    Ženíšek, J., Ondračka, P., Čechal, J., Souček, P., Holec, D. & Vašina, P., 1 Jun 2022, In: Applied surface science. 586.2022, 1 June, 9 p., 152824.

    Research output: Contribution to journal › Article › Research › peer-review

  43. Published

    Probing the charge transfer and electron–hole asymmetry in graphene–graphene quantum dot heterostructure

    Roy, R., Holec, D., Kratzer, M., Münzer, P., Kaushik, P., Michal, L., Kumar, G. S., Zajíčková, L. & Teichert, C., 20 May 2022, In: Nanotechnology. 33.2022, 32, 9 p., 325704.

    Research output: Contribution to journal › Article › Research › peer-review

  44. Published

    Graphene on silicon: Effects of the silicon surface orientation on the work function and carrier density of graphene

    Sun, Y., Holec, D., Gehringer, D., Li, L., Fenwick, O., Dunstan, D. J. & Humphreys, C. J., 13 Apr 2022, In: Physical review : B, Condensed matter and materials physics. 105.2022, 16, 8 p., 165416.

    Research output: Contribution to journal › Article › Research › peer-review

  45. E-pub ahead of print

    Heavy-element-alloying for toughness enhancement of hard nitrides on the example Ti-W-N

    Buchinger, J., Koutná, N., Kirnbauer, A., Holec, D. & Mayrhofer, P. H., 2 Apr 2022, (E-pub ahead of print) In: Acta materialia. 231.2022, 1 June, 12 p., 117897.

    Research output: Contribution to journal › Article › Research › peer-review

  46. Published

    Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN superlattices

    Koutná, N., Löfler, L., Holec, D., Chen, Z., Zhang, Z., Hultman, L., Mayrhofer, P. H. & Sangiovanni, D., 4 Mar 2022, In: Acta materialia. 229.2022, 1 May, 13 p., 117809.

    Research output: Contribution to journal › Article › Research › peer-review

  47. E-pub ahead of print

    Ab initio -guided X-ray photoelectron spectroscopy quantification of Ti vacancies in Ti1−δOxN1−x thin films

    Ondračka, P., Hans, M., Holzapfel, D. M., Primetzhofer, D., Holec, D. & Schneider, J. M., 24 Feb 2022, (E-pub ahead of print) In: Acta materialia. 230.2022, 15 May, 7 p., 117778.

    Research output: Contribution to journal › Article › Research › peer-review

  48. Published

    Strain-stabilized Al-containing high-entropy sublattice nitrides

    Kretschmer, A., Holec, D., Yalamanchili, K., Rudigier, H., Hans, M., Schneider, J. M. & Mayrhofer, P. H., 1 Feb 2022, In: Acta materialia. 224.2022, 1 February, 14 p., 117483.

    Research output: Contribution to journal › Article › Research › peer-review

  49. E-pub ahead of print

    Stabilization of Al 3 Zr allotropes in dilute aluminum alloys via the addition of ternary elements

    Schmid, F., Gehringer, D., Kremmer, T., Cattini, L., Uggowitzer, P., Holec, D. & Pogatscher, S., 25 Jan 2022, (E-pub ahead of print) In: Materialia. 21.2022, March, 11 p., 101321.

    Research output: Contribution to journal › Article › Research › peer-review

  50. E-pub ahead of print

    Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study

    Dehghani, M., Ruban, A. V., Abdoshahi, N., Holec, D. & Spitaler, J., 18 Jan 2022, (E-pub ahead of print) In: Computational materials science. 205.2022, 1 April, 11 p., 111163.

    Research output: Contribution to journal › Article › Research › peer-review

  51. Published

    Effect of a Solute Ta on Grain Refinement of Al-7Si-0.3Mg Based Alloys

    Spacil, I., Holec, D., Schumacher, P. & LI, J., 10 Jan 2022, Solid State Phenomena. Vol. 327.2022. p. 54-64 (Solid State Phenomena).

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  52. Published

    Influence of B content on microstructure, phase composition and mechanical properties of CVD Ti(B,N) coatings

    Tkadletz, M., Schalk, N., Lechner, A., Hatzenbichler, L., Holec, D., Hofer, C., Deluca, M., Sartory, B., Lyapin, A., Julin, J. & Czettl, C., 10 Jan 2022, In: Materialia. 21.2022, March, 9 p., 101323.

    Research output: Contribution to journal › Article › Research › peer-review

  53. Published

    Significant interlayer coupling in bilayer graphene and double-walled carbon nanotubes: A refinement of obtaining strain in low-dimensional materials

    Sun, Y., Gehringer, D., Holec, D., Papageorgiou, D. G., Fenwick, O., Qureshi, S. M., Humphreys, C. J. & Dunstan, D. J., 5 Jan 2022, In: Physical review : B, Condensed matter and materials physics. 105.2022, 2, 7 p., 024103.

    Research output: Contribution to journal › Article › Research › peer-review

  54. Published

    Bulk diffusion of impurities in TiN: An ab initio study

    Nayak, G. K., Popov, M. N. & Holec, D., 2022.

    Research output: Contribution to conference › Poster › Research

  55. Published

    Data-driven design guidelines for ceramic superlattices with enhanced fracture resistance

    Koutná, N., Holec, D., Brenner, A. & Mayrhofer, P. H., 2022.

    Research output: Contribution to conference › Poster › Research

  56. Published

    Effect of Solute Ta on Grain Refinement of Al-7Si-0.3Mg Based Alloys

    Spacil, I., Holec, D., Schumacher, P. & Li, J., 2022, Semi-Solid of Alloys and Composites XVI - Selected peer-reviewed full text papers from the 16th International Conference on Semi-Solid Processing of Alloys and Composites, S2P 2021. Li, J. & Rassili, A. (eds.). Trans Tech Publications, p. 54-64 11 p. (Solid State Phenomena; vol. 327 SSP).

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  57. Published

    Polycrystal diffraction elastic constants of advanced γ-TiAl based sheets

    Obersteiner, D., Staron, P., Maawad, E., Ambig, A., Hatzenbichler, L., Holec, D. & Spörk-Erdely, P., 2022.

    Research output: Contribution to conference › Poster › Research

  58. 2021
  59. Published

    Structural stability and mechanical properties of TiAl+Mo alloys: A comprehensive ab initio study

    Abdoshahi, N., Dehghani, M., Hatzenbichler, L., Spörk-Erdely, P., Ruban, A. V., Musi, M., Mayer, S., Spitaler, J. & Holec, D., Dec 2021, In: Acta materialia. 221.2021, December, 14 p., 117427.

    Research output: Contribution to journal › Article › Research › peer-review

  60. Published

    Enhanced thermal stability of (Ti,Al)N coatings by oxygen incorporation

    Holzapfel, D. M., Music, D., Hans, M., Wolff-Goodrich, S., Holec, D., Bogdanovski, D., Arndt, M., Eriksson, A. O., Yalamanchili, K., Primetzhofer, D., Liebscher, C. & Schneider, J. M., 1 Oct 2021, In: Acta materialia. 218.2021, 1 October, 13 p., 117204.

    Research output: Contribution to journal › Article › Research › peer-review

  61. Published

    Mechanical properties of CrN-based superlattices: Impact of magnetism

    Löfler, L., Hahn, R., Mayrhofer, P. H., Bartosik, M. & Holec, D., 1 Oct 2021, In: Acta materialia. 218.2021, 1 October, 13 p., 117095.

    Research output: Contribution to journal › Article › Research › peer-review

  62. Published

    Pressure- and temperature-dependent diffusion from first-principles: A case study of V and Ti in a TiN matrix

    Nayak, G. K., Popov, M. N. & Holec, D., 25 Sept 2021, In: Surface & coatings technology. 422.2021, 25 September, 10 p., 127491.

    Research output: Contribution to journal › Article › Research › peer-review

  63. Published

    Electrons meet alloy development: A γ-TiAl-based alloy showcase

    Holec, D., Abdoshahi, N., Gehringer, D., Hatzenbichler, L., Sakic, A. & Clemens, H., 18 Sept 2021, In: Advanced engineering materials. 24.2022, 14 p., 2100977.

    Research output: Contribution to journal › Article › Research › peer-review

  64. Published

    Correlating point defects with mechanical properties in nanocrystalline TiN thin films

    Zhang, Z., Ghasemi, A., Koutná, N., Xu, Z., Grünstäudl, T., Song, K., Holec, D., He, Y., Mayrhofer, P. H. & Bartosik, M., Sept 2021, In: Materials and Design. 207.2021, September, p. 1-10 109844.

    Research output: Contribution to journal › Article › Research › peer-review

  65. Published

    Atomic insights on intermixing of nanoscale nitride multilayer triggered by nanoindentation

    Chen, Z., Zheng, Y. H., Löfler, L., Bartosik, M., Nayak, G. K., Renk, O., Holec, D., Mayrhofer, P. H. & Zhang, Z., 1 Aug 2021, In: Acta materialia. 214, 1 August, 11 p., 117004.

    Research output: Contribution to journal › Article › Research › peer-review

  66. Published

    Surface stress of gold nanoparticles revisited

    Holec, D., Löfler, L., Zickler, G., Vollath, D. & Fischer, F.-D., 1 Aug 2021, In: International journal of solids and structures. 224.2021, 1 August, p. 1-13 13 p., 111044.

    Research output: Contribution to journal › Article › Research › peer-review

  67. Published

    Enhanced fracture toughness in ceramic superlattice thin films: On the role of coherency stresses and misfit dislocations

    Wagner, A., Holec, D., Mayrhofer, P. H. & Bartosik, M., Apr 2021, In: Materials and Design. 2021, 202, 10 p., 109517.

    Research output: Contribution to journal › Article › Research › peer-review

  68. Published

    Erratum: Unexpected softness of bilayer graphene and softening of A-A stacked graphene layers [Phys. Rev. B 101, 125421 (2020)]

    Sun, Y. W., Holec, D., Gehringer, D., Fenwick, O., Dunstan, D. J. & Humphreys, C. J., 12 Mar 2021, In: Physical review : B, Condensed matter and materials physics. 103.2021, 11, p. 119901-1 - 119901-3 3 p., 119901.

    Research output: Contribution to journal › Comment/debate › peer-review

  69. Published

    Real-time atomic-resolution observation of coherent twin boundary migration in CrN

    Chen, Z., Zheng, Y. H., Löfler, L., Bartosik, M., Sheng, H., Gammer, C., Holec, D. & Zhang, Z., 11 Feb 2021, In: Acta materialia. 208.2021, 15 April, 13 p., 116732.

    Research output: Contribution to journal › Article › Research › peer-review

  70. Published

    The MoN–TaN system: Role of vacancies in phase stability and mechanical properties

    Klimashin, F., Lobmaier, L., Koutná, N., Holec, D. & Mayerhofer, P. H., 9 Feb 2021, In: Materials and Design. 202.2021, April, 12 p., 109568.

    Research output: Contribution to journal › Article › Research › peer-review

  71. E-pub ahead of print

    High-throughput first-principles search for ceramic superlattices with improved ductility and fracture resistance

    Koutná, N., Brenner, A., Holec, D. & Mayrhofer, P. H., 4 Jan 2021, (E-pub ahead of print) In: Acta materialia. 206.2021, March, 10 p., 116615.

    Research output: Contribution to journal › Article › Research › peer-review

  72. Published

    Fracture toughness trends of modulus-matched TiN/(Cr,Al)N thin film superlattices

    Buchinger, J., Wagner, A., Chen, Z., Zhang, Z., Holec, D., Mayrhofer, P. H. & Bartosik, M., 1 Jan 2021, In: Acta materialia. 202.2021, 1 January, p. 376-386 11 p.

    Research output: Contribution to journal › Article › Research › peer-review

  73. 2020
  74. Published

    Ab initio study of chemical disorder as an effective stabilizing mechanism of bcc-based TiAl(+Mo)

    Abdoshahi, N., Spörk-Erdely, P., Friák, M., Mayer, S., Šob, M. & Holec, D., 2 Oct 2020, In: Physical review materials . 24.020, 10, 14 p., 103604.

    Research output: Contribution to journal › Article › Research › peer-review

  75. Published

    Structure, stress, and mechanical properties of Mo-Al-N thin films deposited by dc reactive magnetron cosputtering: Role of point defects

    Angay, F., Löfler, L., Tetard, F., Eyidi, D., Djemia, P., Holec, D. & Abadias, G., 1 Sept 2020, In: Journal of vacuum science & technology / A (JVST). 38.2020, 5, p. ´ 14 p., 053401.

    Research output: Contribution to journal › Article › Research › peer-review

  76. Published

    Modelling of short-range ordering kinetics in dilute multicomponent substitutional solid solutions

    Svoboda, J., Holec, D., Popov, M., Zickler, G. & Fischer, F.-D., 2 Aug 2020, In: Philosophical magazine. 100.2020, 15, p. 1942-1961 20 p.

    Research output: Contribution to journal › Article › Research › peer-review

  77. Published

    Mapping the mechanical properties in nitride coatings at the nanometer scale

    Zhang, Z., Chen, Z., Holec, D., Liebscher, C., Koutná, N., Bartosik, M., Zheng, Y. H., Dehm, G. & Mayrhofer, P. H., 1 Aug 2020, In: Acta materialia. 194.2020, 1 August, p. 343-353 11 p.

    Research output: Contribution to journal › Article › Research › peer-review

  78. Published

    Fracture properties of thin film TiN at elevated temperatures

    Buchinger, J., Löfler, L., Ast, J., Wagner, A., Chen, Z., Michler, J., Zhang, Z., Mayrhofer, P. H., Holec, D. & Bartosik, M., 13 Jun 2020, In: Materials & design. 194.2020, September, p. 1-10 10 p., 108885.

    Research output: Contribution to journal › Article › Research › peer-review

  79. Published

    Unravelling local environments in mixed TiO2–SiO2 thin films by XPS and ab initio calculations

    Ondračka, P., Nečas, D., Carette, M., Elisabeth, S., Holec, D., Granier, A., Goullet, A., Zajíčková, L. & Richard-Plouet, M., 30 Apr 2020, In: Applied surface science. 510.2020, 30 April, 11 p., 145056.

    Research output: Contribution to journal › Article › Research › peer-review

  80. Published

    Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

    Popov, M. N., Dengg, T., Gehringer, D. & Holec, D., 1 Apr 2020, In: C – journal of carbon research. 6.2020, 2, 10 p.

    Research output: Contribution to journal › Article › Research › peer-review

  81. Published

    Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

    Gehringer, D., Dengg, T., Popov, M. N. & Holec, D., 20 Mar 2020, In: C – journal of carbon research. 6.2020, 1, 15 p., 16.

    Research output: Contribution to journal › Article › Research › peer-review

  82. Published

    Unexpected softness of bilayer graphene and softening of A-A stacked graphene layers

    Sun, Y., Holec, D., Gehringer, D., Fenwick, O., Dunstan, D. J. & Humphreys, C. J., 20 Mar 2020, In: Physical review : B, Condensed matter and materials physics. 101.2020, 12, 7 p., 125421.

    Research output: Contribution to journal › Article › Research › peer-review

  83. Published

    Surface Energy of Au Nanoparticles Depending on Their Size and Shape

    Holec, D., Dumitraschkewitz, P., Vollath, D. & Fischer, F.-D., 8 Mar 2020, In: Nanomaterials. 10.2020, 3, p. 1-15 15 p., 484.

    Research output: Contribution to journal › Article › Research › peer-review

  84. Published

    The Effect of Local Arrangement of Excess Mn on Phase Stability in Ni–Mn–Ga Martensite: An Ab Initio Study

    Zelený, M., Heczko, M., Janovec, J., Holec, D., Straka, L. & Heczko, O., 1 Mar 2020, In: Shape Memory and Superelasticity. 6.2020, 1, p. 35-44 10 p.

    Research output: Contribution to journal › Article › Research › peer-review

  85. Published

    Erosion and cathodic arc plasma of Nb–Al cathodes: composite versus intermetallic

    Zöhrer, S., Golizadeh Najafabadi, M., Koutná, N., Holec, D., Anders, A. & Franz, R., 20 Feb 2020, In: Plasma sources science & technology. 29.2020, 2, 14 p., 025022.

    Research output: Contribution to journal › Article › Research › peer-review

  86. Published

    The effect of chemical composition on the structure , chemistry and mechanical properties of magnetron sputtered W-B-C coatings : Modeling and experiments

    Mizaei, S., Alishahi, M., Souček, P., Ženíšek, J., Holec, D., Koutná, N., Buršíková, V., Stupavská, M., Zábranský, L., Burmeister, F., Blug, B., Czigány, Z., Balázsi, K., Mikšová, R. & Vašina, P., 15 Feb 2020, In: Surface & coatings technology. 383.2020, 15 February, 12 p., 125274.

    Research output: Contribution to journal › Article › Research › peer-review

  87. Published

    Chemical bonding effects on the brittle-to-ductile transition in metallic glasses

    Moitzi, F., Şopu, D., Holec, D., Perera, D., Mousseau, N. & Eckert, J., 10 Feb 2020, In: Acta Materialia. 188.2020, 15 April, p. 273-281 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  88. 2019
  89. E-pub ahead of print

    An Ab initio study of magnetism in disordered Fe-Al alloys with thermal antiphase boundaries

    Friák, M., Golian, M., Holec, D., Koutná, N. & Šob, M., 23 Dec 2019, (E-pub ahead of print) In: Nanomaterials. 10.2020, 1, 17 p., 44.

    Research output: Contribution to journal › Article › Research › peer-review

  90. E-pub ahead of print

    Impact of V , Hf and Si on oxidation processes in Ti – Al – N : Insights from ab initio molecular dynamics

    Guo, F., Holec, D., Wang, J. & Du, Y., 5 Nov 2019, (E-pub ahead of print) In: Surface & coatings technology. 381.2020, 15 January, 10 p., 125125.

    Research output: Contribution to journal › Article › Research › peer-review

  91. Published

    Assessment of ductile character in superhard Ta-C-N thin films

    Glechner, T., Hahn, R., Wojcik, T., Holec, D., Kolozsvari, S., Zaid, H., Kodambaka, S., Mayrhofer, P. H. & Riedl, H., 15 Oct 2019, In: Acta materialia. 179.2019, 15 October, p. 17-25 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  92. Published

    Elasticity of phases in Fe-Al-Ti superalloys: impact of atomic order and anti-phase boundaries

    Friák, M., Bursikova, V., Pizurová, N., Pavlu, J., Jiraskova, Y., Homola, V., Miháliková, I., Slávik, A., Holec, D., Všianská, M., Koutna, N., Fikar, J., D., J., Šob, M. & Neugebauer, J., 1 Jun 2019.

    Research output: Contribution to conference › Poster › Research

  93. E-pub ahead of print

    An ab initio study of vacancies in disordered magnetic systems: A Case Study of Fe-Rich Fe-Al Phases

    Miháliková, I., Friák, M., Koutná, N., Holec, D. & Šob, M., 2 May 2019, (E-pub ahead of print) In: Materials. 12.2019, 9, 16 p., 1430.

    Research output: Contribution to journal › Article › Research › peer-review

  94. Published

    Correlating structural and mechanical properties of AlN / TiN superlattice films

    Koutná, N., Rehák, P., Chen, Z., Bartosik, M., Fallmann, M., Cerny, M., Zhang, Z., Friák, M., Šob, M., Mayrhofer, P. H. & Holec, D., 1 May 2019, In: Scripta materialia. 165.2019, May, p. 159-163 5 p.

    Research output: Contribution to journal › Article › Research › peer-review

  95. Published

    Thermal Expansion and Other Thermodynamic Properties of α2-Ti3Al and γ-TiAl Intermetallic Phases from First Principles Methods

    Holec, D., Abdoshahi, N., Mayer, S. & Clemens, H., 19 Apr 2019, In: Materials. 12.2019, 8, 11 p.

    Research output: Contribution to journal › Article › Research › peer-review

  96. Published

    Experimental Chemistry and Structural Stability of AlNb3 Enabled by Antisite Defects Formation

    Koutná, N., Erdely, P., Zöhrer, S., Franz, R., Du, Y., Liu, S., Mayrhofer, P. H. & Holec, D., 3 Apr 2019, In: Materials. 12.2019, 7, p. 1-11 11 p., 1104.

    Research output: Contribution to journal › Article › Research › peer-review

  97. Published

    An ab initio study of thermodynamic and mechanical stability of stoichiometric Fe2CoAl polymorphs

    Friák, M., Oweisová, S., Pavlu, J., Holec, D. & Šob, M., 2019.

    Research output: Contribution to conference › Poster › Research

  98. Published

    Crystallographic orientation dependent maximum layer thickness of cubic AlN in CrN / AlN multilayers

    Chen, Z., Holec, D., Bartosik, M., Mayrhofer, P. H. & Zhang, Z., 2019, In: Acta materialia. 168.2019, 15 April, p. 190-202 13 p.

    Research output: Contribution to journal › Article › Research › peer-review

  99. Published

    Oxidation behavior of TiAlN-based coatings

    Guo, F., Holec, D., Wang, J., Chen, L. & Du, Y., 2019.

    Research output: Contribution to conference › Poster › Research

  100. Published

    Structure and surface energies of nanoparticles

    Holec, D., Fischer, F.-D. & Vollath, D., 2019.

    Research output: Contribution to conference › Presentation › Research › peer-review

  101. 2018
  102. Published

    Impact of Nano-Scale distribution of atoms on electronic and magnetic properties of phases in Fe-Al nanocomposites: An ab initio study

    Mihalikova, I., Friák, M., Jiraskova, Y., Holec, D., Koutná, N. & Šob, M., 16 Dec 2018, In: Nanomaterials. 8.2018, 12, p. 1-15 15 p.

    Research output: Contribution to journal › Article › Research › peer-review

  103. E-pub ahead of print

    Quantum-mechanical study of nanocomposites with low and ultra-low interface energies

    Friák, M., Holec, D. & Šob, M., 15 Dec 2018, (E-pub ahead of print) In: Nanomaterials. 8.2018, 12, 17 p.

    Research output: Contribution to journal › Article › Research › peer-review

  104. Published

    An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides

    Friák, M., Kroupa, P., Holec, D. & Šob, M., 14 Dec 2018, In: Nanomaterials. 8.2018, 12, 14 p., 1049.

    Research output: Contribution to journal › Article › Research › peer-review

  105. Published

    Tuning structure and mechanical properties of Ta-C coatings by N-alloying and vacancy population

    Glechner, T., Mayrhofer, P. H., Holec, D., Fritze, S., Lewin, E., Paneta, V., Primetzhofer, D., Kolozsvári, S. & Riedl, H., 5 Dec 2018, In: Scientific reports (London : Nature Publishing Group). 8.2018, 11 p., 17669.

    Research output: Contribution to journal › Article › Research › peer-review

  106. Published

    Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations

    Guo, F., Wang, J., Du, Y., Holec, D., Ou, P., Zhou, H., Chen, L. & Kong, Y., 22 Nov 2018, In: Applied surface science. 470.2019, March, p. 520-525 6 p.

    Research output: Contribution to journal › Article › Research › peer-review

  107. Published

    An ab initio study of connections between tensorial elastic properties and chemical bonds in ∑5(210) grain boundaries in Ni3Si

    Friák, M., Zeleny, M., Všianská, M., Holec, D. & Šob, M., 13 Nov 2018, In: Materials letters. 11.2018, 11, 17 p., 2263.

    Research output: Contribution to journal › Article › Research › peer-review

  108. Published

    Self-structuring in Zr1−xAlxN films as a function of composition and growth temperature

    Ghafoor, N., Petrov, I., Holec, D., Greczynski, G., Palisaitis, J., Persson, P. O. Å., Hultman, L. & Birch, J., 5 Nov 2018, In: Scientific reports (London : Nature Publishing Group). 8.2018, 17 p., 16327.

    Research output: Contribution to journal › Article › Research › peer-review

  109. E-pub ahead of print

    Origin of the Low Magnetic Moment in Fe₂AlTi: An Ab Initio Study

    Friák, M., Slávik, A., Miháliková, I., Holec, D., Všianská, M., Šob, M., Palm, M. & Neugebauer, J., 14 Sept 2018, (E-pub ahead of print) In: Materials. 11.2018, 9, 10 p., 1732.

    Research output: Contribution to journal › Article › Research › peer-review

  110. Published

    An ab initio study of thermodynamic and mechanical stability of heusler-based Fe2AlCo polymorphs

    Friák, M., Oweisová, S., Pavlu, J., Holec, D. & Šob, M., 27 Aug 2018, In: Materials. 11.2018, 9, 12 p., 1543.

    Research output: Contribution to journal › Article › Research › peer-review

  111. E-pub ahead of print

    Theory-guided metal-decoration of nanoporous carbon for hydrogen storage applications

    Holec, D., Kostoglou, N., Tampaxis, C., Babic, B., Mitterer, C. & Rebholz, C., 26 Jul 2018, (E-pub ahead of print) In: Surface & coatings technology. 351.2018, 15 October, p. 42-49 8 p.

    Research output: Contribution to journal › Article › Research › peer-review

  112. Published

    Ab initio inspired design of ternary boride thin films

    Moraes, V., Riedl, H., Fuger, C., Polcik, P., Bolvardi, H., Holec, D. & Mayrhofer, P. H., 18 Jun 2018, In: Scientific reports (London : Nature Publishing Group). 8.2018, p. 1-9 9 p., 9288.

    Research output: Contribution to journal › Article › Research › peer-review

  113. Published

    Graphite under compression: shift of layer breathing and shear modes frequencies with interlayer spacing

    Sun, Y. W., Holec, D., Xu, Y. & Dunstan, D. J., 3 Apr 2018, In: Journal of Physics Communications. 2018, 2, p. 2-7 6 p., 045004.

    Research output: Contribution to journal › Article › Research › peer-review

  114. Published

    Influence of carbon deficiency on phase formation and thermal stability of super-hard TaCy thin films

    Riedl, H., Glechner, T., Wojcik, T., Koutná, N., Kolozsvári, S., Paneta, V., Holec, D., Primetzhofer, D. & Mayrhofer, P. H., 9 Mar 2018, In: Scripta materialia. 149.2018, May, p. 150-154 5 p.

    Research output: Contribution to journal › Article › Research › peer-review

  115. E-pub ahead of print

    Pathways of phase transformation in β-phase-stabilized σ/γ-TiAl alloys subjected to two-step heat treatments

    Klein, T., Holec, D., Clemens, H. & Mayer, S., 9 Mar 2018, (E-pub ahead of print) In: Scripta materialia. 149.2018, May, p. 70-74 5 p.

    Research output: Contribution to journal › Article › Research › peer-review

  116. Published

    An ab initio study of mechanical and dynamical stability of MoSi2

    Friák, M., Holec, D. & Šob, M., 19 Feb 2018, In: Journal of alloys and compounds. 746.2018, 25 May, p. 720-728 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  117. Published

    Stability and elasticity of metastable solid solutiions and superlattices in the MoN-TaN system: First-principles calculations

    Koutná, N., Holec, D., Friák, M., Mayrhofer, P. H. & Šob, M., 14 Feb 2018, In: Materials and Design. 144.2018, April, p. 310-322 13 p.

    Research output: Contribution to journal › Article › Research › peer-review

  118. Published

    Combined theoretical and experimental study of Fe-Al-Ti superalloys

    Friák, M., Miháliková, I., Slávik, A., Homola, V., Bursikova, V., Pizurová, N., Pavlu, J., Dymacek, P., Dobes, F., Holec, D., Koutná, N., Jiraskova, Y. & Šob, M., 2018.

    Research output: Contribution to conference › Poster › Research

  119. Published

    Elasticity of interfaces: a multi-method approach

    Holec, D., Koutná, N., Vsianská, M., Friák, M., Mayrhofer, P. H. & Šob, M., 2018.

    Research output: Contribution to conference › Poster › Research

  120. Published

    Mechanical properties of CrN/TiN supperlattices from ab inito calculations

    Löfler, L., Bartosik, M., Mayrhofer, P. H. & Holec, D., 2018.

    Research output: Contribution to conference › Poster › Research

  121. Published

    Multi method study of the stabilization of alumina on Al-Cr droplets

    Löfler, L., Holec, D. & Mayrhofer, P. H., 2018.

    Research output: Contribution to conference › Poster › Research

  122. Published

    Multi-Scale Microstructural Characterization: The Role of Classic and High-Resolution Metallography in the Developement of Modern High-Performance Materials

    Schnitzer, R., Hofer, C., Mayer, S., Panzenböck, M., Holec, D. & Clemens, H., 2018, In: Practical metallography = Praktische Metallographie. 55.2018, 9, p. 584-602 19 p.

    Research output: Contribution to journal › Article › Research › peer-review

  123. Published

    Ordering and diffusionless transformations in TiAl

    Abdoshahi, N. & Holec, D., 2018.

    Research output: Contribution to conference › Poster › Research

  124. Published

    Skalenübergreifende Gefügechatakterisierung - Die Rolle der klassischen und hochauflösenden Metallographie bei der Entwicklung moderner Hochleistungswerkstoffe

    Schnitzer, R., Hofer, C., Mayer, S., Panzenböck, M., Holec, D. & Clemens, H., 2018, Praktische Metallographie Sonderband: Fortschritte in der Metallographie. 1 ed. Vol. 52. p. 23-34

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  125. Published

    Surface energy of nanoparticles - influence of particle size and structures

    Vollath, D., Fischer, F.-D. & Holec, D., 2018, In: Beilstein journal of nanotechnology (Online-Ressource). 2018, 9, p. 2265-2276 12 p.

    Research output: Contribution to journal › Article › Research › peer-review

  126. 2017
  127. Published

    Impact of Alloying on Stacking Fault Energies in γ-TiAl

    Dumitraschkewitz, P., Clemens, H., Mayer, S. & Holec, D., 17 Nov 2017, In: Applied Sciences : open access journal. 7.2017, 11, 11 p., 1193.

    Research output: Contribution to journal › Article › Research › peer-review

  128. Published

    Au55, a stable glassy cluster: results of ab initio calculations

    Vollath, D., Holec, D. & Fischer, F.-D., 25 Oct 2017, In: Beilstein journal of nanotechnology . 8.2017, p. 2221-2229 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  129. E-pub ahead of print

    Interface-induced electronic structure toughening of nitride superlatices

    Rehák, P., Cerny, M. & Holec, D., 25 Sept 2017, (E-pub ahead of print) In: Surface & coatings technology. 325.2017, September, p. 410-416 7 p.

    Research output: Contribution to journal › Article › Research › peer-review

  130. E-pub ahead of print

    On grain boundary segregation in molybdenum materials

    Leitner, K., Felfer, P. J., Holec, D., Cairney, J. M., Knabl, W., Lorich, A., Clemens, H. & Primig, S., 11 Sept 2017, (E-pub ahead of print) In: Materials and Design. 135.2017, 5 December, p. 204-212 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  131. Published

    Magnetic properties of the CrMnFeCoNi high-entropy alloy

    Schneeweiss, O., Friák, M., Dudová, M., Holec, D., Šob, M., Kriegner, D., Holy, V., Beran, P., George, E. P., Neugebauer, J. & Dlouhy, A., 28 Jul 2017, In: Physical review : B, Condensed matter and materials physics. 96.2017, 15 May, 13 p., 014437.

    Research output: Contribution to journal › Article › Research › peer-review

  132. Published

    Optical properties of TixSi1−xO2 solid solutions

    Ondračka, P., Holec, D., Nečas, D., Kedroňová, E., Elisabeth, S., Goullet, A. & Zajickkova, L., 30 May 2017, In: Physical review : B, Condensed matter and materials physics. 95.2017, 19, 10 p., 195163.

    Research output: Contribution to journal › Article › Research › peer-review

  133. E-pub ahead of print

    Thermal stability and oxidation resistance of sputtered Ti-Al-Cr-N hard coatings

    Xu, Y. X., Riedl, H., Holec, D., Chen, L., Du, Y. & Mayrhofer, P. H., 20 May 2017, (E-pub ahead of print) In: Surface & coatings technology. 324.2017, 15 September, p. 48-56 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  134. Published

    Tensorial elastic properties and stability of interface states associated with 5(210) grain boundaries in (Al,Si)

    Friák, M., Všianská, M., Holec, D., Zelený, M. & Šob, M., 2 May 2017, In: Science and Technology of Advanced Materials. 18.2017, 1, p. 273-282 10 p.

    Research output: Contribution to journal › Article › Research › peer-review

  135. E-pub ahead of print

    Structure and surface energy of Au55 nanoparticles: An ab initio study

    Holec, D., Fischer, F.-D. & Vollath, D., 6 Apr 2017, (E-pub ahead of print) In: Computational materials science. 134.2017, 15 June, p. 137-144 8 p.

    Research output: Contribution to journal › Article › Research › peer-review

  136. E-pub ahead of print

    Peculiarity of self-assembled cubic nanolamellae in the TiN/AlN system: Epitaxial self-stabilization by element deficiency/excess

    Zalesak, J., Holec, D., Matko, I., Petrenec, M., Sartory, B., Koutna, N., Daniel, R., Pitonak, R. & Keckes, J., 5 Apr 2017, (E-pub ahead of print) In: Acta materialia. 131.2017, 1 June, p. 391-399 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  137. Published

    Superlattice-induced oscillations of interplanar distances and strain effects in the CrN/AlN system

    Zhang, Z., Gu, X., Holec, D., Bartosik, M., Mayrhofer, P. H. & Duan, H., 5 Apr 2017, In: Physical review : B, Condensed matter and materials physics. 95.2017, 15, 7 p., 155305.

    Research output: Contribution to journal › Article › Research › peer-review

  138. E-pub ahead of print

    Intermetallic β-Solidifying γ-TiAl Based Alloys − From Fundamental Research to Application

    Mayer, S., Erdely, P., Fischer, F.-D., Holec, D., Kastenhuber, M., Klein, T. & Clemens, H., 23 Feb 2017, (E-pub ahead of print) In: Advanced engineering materials. 19.2017, 4, 27 p., 1600735.

    Research output: Contribution to journal › Article › Research › peer-review

  139. E-pub ahead of print

    Impact of Mo on the ωo phase in β-solidifying TiAl alloys: An experimental and computational approach

    Klein, T., Schachermayer, M., Holec, D., Rashkova, B., Clemens, H. & Mayer, S., 1 Feb 2017, (E-pub ahead of print) In: Intermetallics. 85.2017, June, p. 26-33 8 p.

    Research output: Contribution to journal › Article › Research › peer-review

  140. Published

    Atomistic modelling-based design of novel materials

    Holec, D., Zhou, L., Riedl, H., Koller, C., Mayrhofer, P. H., Friák, M., Šob, M., Körmann, F., Neugebauer, J., Music, D., Hartmann, M. A. & Fischer, F.-D., 17 Jan 2017, In: Advanced engineering materials. 19.2017, 4, 19 p., 1600688.

    Research output: Contribution to journal › Article › Research › peer-review

  141. Published

    Systematic ab initio investigation of the elastic modulus in quaternary transition metal nitride alloys and their coherent multilayers

    Wang, F., Holec, D., Odén, M., Mücklich, F., Abrikosov, I. A. & Tasnádi, F., 10 Jan 2017, In: Acta materialia. 127.2017, 1 April, p. 124-132 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  142. Published

    First Principles Study of Water-Based Self-Assembled Nanobearing Effect in CrN/TiN Multilayer Coatings

    Holec, D., Paulitsch, J. & Mayrhofer, P. H., 2017, Solid State Phenomena. 258 ed. p. 373-378 6 p. (Solid State Phenomena).

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  143. Published

    Mechaniical and structural properties of CrN/AlN superlattices

    Holec, D., Friák, M., Bartosik, M. & Mayrhofer, P. H., 2017.

    Research output: Contribution to conference › Poster › Research › peer-review

  144. Published

    Non-reactively sputtered ultra-high temperature Hf-C and Ta-C coatings

    Lasfargues, H., Glechner, T., Koller, C., Paneta, V., Primetzhofer, D., Kolozsvari, S., Holec, D., Riedl, H. & Mayrhofer, P. H., 2017, In: Surface & coatings technology. 309.2017, 15 January, p. 436-444 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  145. Published

    Optimised structural models of solid slotions for tensorial properties

    Nöger, D. & Holec, D., 2017.

    Research output: Contribution to conference › Poster › Research

  146. Published

    Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al

    Friák, M., Vsianska, M., Holec, D. & Šob, M., 2017, In: IOP Conference Series: Materials Science and Engineering. 219.2017, 11 p., 012019.

    Research output: Contribution to journal › Article › Research › peer-review

  147. Published

    Thermal expansion of Ti-Al-N and Cr-Al-N coatings

    Bartosik, M., Holec, D., Apel, D., Klaus, M., Genzel, C., Keckes, J., Arndt, M., Polcik, P., Koller, C. M. & Mayrhofer, P. H., 2017, In: Scripta materialia. 127.2017, 15 January, p. 182-185 4 p.

    Research output: Contribution to journal › Article › Research › peer-review

  148. Published

    Vacancy-driven extended stability of cubic metastable Ta-Al-N and Nb-Al-N phases

    Pacher, F., Mayrhofer, P. H. & Holec, D., 2017, In: Surface & coatings technology. 326.2017, 15 October, Part A, p. 37-44 8 p.

    Research output: Contribution to journal › Article › Research › peer-review

  149. 2016
  150. Published

    Atomistic pieces of the Materials Design jigsaw puzzle: From Schrödinger equation to thermal expansion

    Holec, D., 1 Nov 2016.

    Research output: Contribution to conference › Presentation › Research

  151. Published

    Application of first principles methods in developments of novel intermetallic alloys

    Holec, D., 29 Aug 2016.

    Research output: Contribution to conference › Presentation › Research

  152. Published

    Influence of varying nitrogen partial pressures on microstructure, mechanical and optical properties of sputtered TiAlON coatings

    Schalk, N., Simonet Fotso, J., Holec, D., Fian, A., Jakopic, G., Terziyska, V., Daniel, R. & Mitterer, C., 27 Apr 2016.

    Research output: Contribution to conference › Presentation › Research

  153. Published

    Size-dependent surface energies of Au nanoparticles

    Holec, D., Dumitraschkewitz, P., Fischer, F. D. & Vollath, D., 11 Apr 2016, p. 1-13. 13 p.

    Research output: Contribution to conference › Presentation › Research

  154. Published

    Accurate prediction of band gaps and optical properties of HfO2

    Ondracka, P., Holec, D., Necas, D. & Zajickkova, L., 2016, In: Journal of physics / D, Applied physics. 49, p. 395301-1 - 395301-8 8 p.

    Research output: Contribution to journal › Article › Research

  155. Published

    Anisotropic elastic properties and mechanical stability of S5(210) grain-boundary complexions in Ni3Al from ab initio calculations

    Friak, M., Vsianska, M., Holec, D. & Sob, M., 2016.

    Research output: Contribution to conference › Presentation › Research

  156. Published

    Combined experimental and theoretical study of facet-controlled phase separation in supersaturated Au-Ni nanoparticles upon shape equilibration

    Herz, A., Friak, M., Rossberg, D., Hentschel, M., Theska, F., Wang, D., Holec, D., Sob, M., Schneeweiss, O. & Schaaf, P., 2016.

    Research output: Contribution to conference › Presentation › Research

  157. Published

    Compositional trends in grain-boundary elasticity from ab initio calculations: case study of Σ5(210) Ni3(Al,Si)

    Friak, M., Vsianska, M., Holec, D., Zeleny, M. & Sob, M., 2016.

    Research output: Contribution to conference › Poster › Research

  158. Published

    Controlling microstructure, preferred orientation, and mechanical properties of Cr-Al-N by bombardment and alloying with Ta

    Hollerweger, R., Zhou, L., Holec, D., Koller, C., Rachbauer, R., Polcik, P. & Mayrhofer, P. H., 2016, In: Journal of applied physics. 119, p. 1-8 8 p., 119.

    Research output: Contribution to journal › Article › Research

  159. Published

    First principles studies on the impact of point defects on the phase stability of (AlxCr1−x)2O3 solid solutions

    Koller, C., Koutna, N., Ramm, J., Kolozsvari, S., Paulitsch, J., Holec, D. & Mayrhofer, P. H., 2016, In: AIP Advances. 6, p. 025002-2 - 025002-9 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  160. Published

    Influence of varying nitrogen partial pressures on microstructure, mechanical and optical properties of sputtered TiAlON coatings

    Schalk, N., Simonet Fotso, J., Holec, D., Jakopic, G., Fian, A., Terziyska, V., Daniel, R. & Mitterer, C., 2016, In: Acta materialia. 119, p. 26-34 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  161. Published

    Interface induced electronic structure toughening of nitride bilayers and superlattices

    Holec, D., Rehák, P. & Cerny, M., 2016.

    Research output: Contribution to conference › Presentation › Research

  162. Published

    Microstructure, mechanical and optical properties of TiAlON coatings sputter-deposited with varying oxygen partial pressures

    Schalk, N., Simonet Fotso, J., Holec, D., Fian, A., Jakopic, G., Terziyska, V., Daniel, R. & Mitterer, C., 2016, In: Journal of physics / D, Applied physics. 49, p. 1-9 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  163. Published

    Multi-descriptive scale-bridging modelingof hierarchical bio-composites

    Friak, M., Pfanner, G., Fikar, J., Petrov, M., Nikolov, S., Holec, D., Fabritius, H.-O., Raabe, D., Sob, M., Ziegler, A. & Neugebauer, J., 2016.

    Research output: Contribution to conference › Presentation › Research

  164. Published

    Multiscale approach for predicting mechanical properties of interfaces

    Holec, D., Friak, M., Vsianska, M., Tytko, D., Raabe, D., Sob, M., Neugebauer, H. & Neugebauer, J., 2016.

    Research output: Contribution to conference › Presentation › Research

  165. Published

    On the chemistry of the carbides in a molydbenum base Mo-Hf-C alloy produced by powder metallurgy

    Lang, D., Pöhl, C., Holec, D., Schatte, J., Povoden-Karadeniz, E., Knabl, W., Clemens, H. & Primig, S., 2016, In: Journal of alloys and compounds. 654, p. 445-454

    Research output: Contribution to journal › Article › Research › peer-review

  166. Published

    Point defects stabilise cubic Mo-N and Ta-N

    Koutna, N., Holec, D., Svoboda, O., Klimashin, F. & Mayrhofer, P. H., 2016.

    Research output: Contribution to conference › Poster › Research

  167. Published

    Point defects stabilise cubic Mo-N and Ta-N

    Koutna, N., Holec, D., Svoboda, O., Klimashin, F. & Mayrhofer, P. H., 2016, In: Journal of physics / D, Applied physics. p. 375303-1 - 375303-8 8 p.

    Research output: Contribution to journal › Article › Research

  168. Published

    Predicting an alloying strategy for improving fracture toughness of C15 NbCr2 Laves phase: A first-principles study

    Long, Q., Wang, J., Du, Y., Holec, D., Nie, X. & Jin, Z., 2016, In: Computational materials science. 123, p. 59-64 6 p.

    Research output: Contribution to journal › Article › Research › peer-review

  169. Published

    Preferential site occupancy of alloying elements in TiAl-based phases

    Holec, D., Reddy, R. K., Klein, T. & Clemens, H., 2016, In: Journal of applied physics. 119, p. 1-6 6 p.

    Research output: Contribution to journal › Article › Research › peer-review

  170. Published

    Silicon distribution and silicide precipitation during annealing in an advanced multi-phase g-TiAl based alloy

    Klein, T., Rashkova, B., Holec, D., Clemens, H. & Mayer, S., 2016, In: Acta materialia. 110, p. 236-245 10 p.

    Research output: Contribution to journal › Article › Research › peer-review

  171. Published

    Silicon distribution and silicide precipitation in an advanced multi-phase γ-TiAl based alloy during annealing

    Klein, T., Rashkova, B., Holec, D., Clemens, H. & Mayer, S., 2016.

    Research output: Contribution to conference › Presentation › Research

  172. Published

    Structural and mechanical properties of nitrogen-deficient cubic Cr–Mo–N and Cr–W–N systems

    Zhou, L., Klimashin, F., Holec, D. & Mayrhofer, P. H., 2016, In: Scripta materialia. 123, p. 34-37 4 p.

    Research output: Contribution to journal › Article › Research › peer-review

  173. Published

    Surface adsorption phenomena from first principles

    Holec, D., 2016.

    Research output: Contribution to conference › Presentation › Research

  174. Published

    Tensorialelastic properties and mechanical stability of S5(210) grain-boundary complexions in Ni3Al from ab initiocalculations

    Friak, M., Vsianska, M., Holec, D. & Sob, M., 2016.

    Research output: Contribution to conference › Presentation › Research

  175. Published

    Theory-guided materials design based on ab initio calculations

    Friak, M., Holec, D., Sob, M., Raabe, D. & Neugebauer, J., 2016.

    Research output: Contribution to conference › Presentation › Research

  176. 2015
  177. Published

    Ab initio study on stacking faults in gamma-TiAl

    Dumitraschkewitz, P., Clemens, H., Mayer, S. & Holec, D., 2 Oct 2015.

    Research output: Contribution to conference › Poster › Research

  178. Published

    Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

    Riedl, H., Zalesak, J., Arndt, M., Polcik, P., Holec, D. & Mayrhofer, P. H., 25 Sept 2015, In: Journal of applied physics. 118.2015, 12, p. 125306 8 p.

    Research output: Contribution to journal › Article › Research › peer-review

  179. Published

    Interplay between effect of Mo and chemical disorder on the stability of β/βo-TiAl phase

    Holec, D., Legut, D., Isaeva, L., Souvatzis, P., Clemens, H. & Mayer, S., 1 Jan 2015, In: Intermetallics. 61, p. 85-90 6 p., 5631.

    Research output: Contribution to journal › Article › Research › peer-review

  180. Published

    Addressing phase stabiltiy of physical vapour deposited (Al,Cr,X)2O3 coatings by density functional theory

    Koller, C., Holec, D., Ramm, J., Kolozsvari, S. & Mayrhofer, P., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  181. Published

    Designing the structure and mechanical properties of TaN

    Mayrhofer, P. H., Marihart, H., Koller, C. & Holec, D., 2015.

    Research output: Contribution to conference › Presentation › Research

  182. Published

    Evaluation of dislocation energy in thin films

    Coppeta, R. A., Holec, D., Ceric, H. & Grasser, T., 2015, In: Philosophical magazine. 95, p. 186-209

    Research output: Contribution to journal › Article › Research › peer-review

  183. Published

    Facet-controlled phase separation in supersaturated Au-Ni nanoparticles upon shape equilibration

    Herz, A., Friak, M., Rossberg, D., Hentschel, M., Theska, F., Wang, D., Holec, D., Sob, M., Schneeweiss, O. & Schaaf, P., 2015, In: Applied physics letters. 107, p. 073109-1 - 073109-5

    Research output: Contribution to journal › Article › Research › peer-review

  184. Published

    First principles modelling of alloying trends

    Holec, D., 2015

    Research output: Thesis › Habilitation thesis › peer-review

  185. Published

    Graphite under uniaxial compression along the c axis: A parameter to relate out-of-plane strain to in-plane phonon frequency

    Sun, Y. W., Holec, D. & Dunstan, D. J., 2015, In: Physical review : B, Condensed matter and materials physics. 92, p. 094108-1-094108-8

    Research output: Contribution to journal › Article › Research › peer-review

  186. Published

    Impact of Al on structure and mechanical properties of TaN and NbN: An experimental and Ab initio study

    Mayrhofer, P., Marihart, H., Koller, C. & Holec, D., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  187. Published

    Interface induced electronic structure toughening of nitride bilayers and superlattices: An ab initio study

    Rehák, P. & Holec, D., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  188. Published

    Microstructure, mechanical and optical properties of TiAlON coatings sputter deposited with varying oxygen partial pressures

    Schalk, N., Simonet Fotso, J., Holec, D., Fian, A., Jakopic, G., Terziyska, V., Daniel, R. & Mitterer, C., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  189. Published

    Microstructure, mechanical and optical properties of TiAlON coatings sputter-deposited with varying oxygen partial pressures

    Schalk, N., Simonet Fotso, J. F. T., Holec, D., Fian, A., Jakopic, G., Terziyska, V. L., Daniel, R. & Mitterer, C., 2015, In: Journal of physics / D, Applied physics.

    Research output: Contribution to journal › Article › Research › peer-review

  190. Published

    Nitrogen atom shift and the structural change in chromium nitride

    Wan, P., Zhang, Z., Holec, D., Daniel, R., Mitterer, C. & Duan, H., 2015, In: Acta materialia. 98, p. 119-127

    Research output: Contribution to journal › Article › Research › peer-review

  191. Published

    On the chemistry of the carbides in a molybdenum base Mo-Hf-C alloy produced by powder metallurgy

    Lang, D., Pöhl, C., Holec, D., Schatte, J., Povoden-Karadeniz, E., Knabl, W., Primig, S. & Clemens, H., 2015.

    Research output: Contribution to conference › Poster › Research

  192. Published

    Origin of temperature-induced low friction of sputtered Si-containing amorphous carbon coatings

    Jantschner, O., Field, S. K., Holec, D., Fian, A., Music, D., Schneider, J. M., Zorn, K. & Mitterer, C., 2015, In: Acta materialia. 82, p. 437-446

    Research output: Contribution to journal › Article › Research › peer-review

  193. Published

    Stacking fault energies and the generalized stacking fault energy of γ-TiAl (ongoing Masterthesis)

    Dumitraschkewitz, P., Clemens, H., Mayer, S. & Holec, D., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  194. Published

    Structural and mechanical properties of nitrogen-deficient cubic Cr-Mo-N and Cr-W-N systems

    Zhou, L., Klimashin, F., Holec, D. & Mayrhofer, P., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  195. Published

    Supersaturated intermetallic phases within the ternary Mo-Cr-N system

    Klimashin, F., Euchner, H., Holec, D. & Mayrhofer, P., 2015.

    Research output: Contribution to conference › Presentation › Research

  196. Published

    Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases

    Friak, M., Tytko, D., Holec, D., Choi, P. P., Eisenlohr, P., Raabe, D. & Neugebauer, J., 2015, In: New journal of physics. 17, p. 093004-1-093004-8

    Research output: Contribution to journal › Article › Research › peer-review

  197. Published

    Theory-guided design of high-performance superlatticescontaining metastable phases exemplified by nano-scale CrN/AlN

    Friak, M., Tytko, D., Holec, D., Choi, P. P., Eisenlohr, P., Raabe, D. & Neugebauer, J., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  198. Published

    Theory-guided design of high-strength superlattices containing metastable phases: example of nano-scale CrN/AlN

    Friak, M., Tytko, D., Holec, D., Choi, P. P., Eisenlohr, P., Raabe, D. & Neugebauer, J., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  199. Published

    Theory-guided materials design of high-performance superlattices containing metastable phases: example of nano-scale CrN/AlN

    Friák, M., Tytko, D., Holec, D., Choi, P. P., Eisenlohr, P., Raabe, D. & Neugebauer, J., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  200. Published

    Thermal expansion of rock-salt cubic AlN

    Bartosik, M., Todt, M., Holec, D., Todt, J., Zhou, L., Riedl, H., Böhm, H. J., Rammerstorfer, F. G. & Mayerhofer, P. H., 2015, In: Applied physics letters. 107, p. 071602-1 - 071602-5

    Research output: Contribution to journal › Article › Research › peer-review

  201. Published

    The use of atom probe tomography for the characterization and development of intermetallic γ-TiAl based alloys

    Klein, T., Schachermayer, M., Mendez Martin, F., Holec, D., Rashkova, B., Schöberl, T., Clemens, H. & Mayer, S., 2015.

    Research output: Contribution to conference › Presentation › Research › peer-review

  202. 2014
  203. E-pub ahead of print

    Complementary ab initio and X-ray nanodiffraction studies of Ta2 O5

    Hollerweger, R., Holec, D., Paulitsch, J., Bartosik, M., Daniel, R., Rachbauer, R., Polcik, P., Keckes, J., Krywka, C., Euchner, H. & Mayerhofer, P. H., 30 Oct 2014, (E-pub ahead of print) In: Acta materialia. 83.2015, 15 January, p. 276-284 9 p.

    Research output: Contribution to journal › Article › Research › peer-review

  204. Published

    Ab initio evaluation of the potential use of Sc-based III-nitrides in optoelectronics

    Holec, D., Zhang, S., Fu, W. Y., Humphreys, C. J., Mayrhofer, P. H. & Moram, M. A., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  205. Published

    Ab initio studies on the adsorption and adhesive transfer of Al and Fe to nitride coatings materials

    Riedl, H., Zalesak, J., Sobiech, M., Polcik, P., Holec, D. & Mayrhofer, P. H., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  206. Published

    Ab initio study of point defects in NiTi-based alloys

    Holec, D., Friák, M., Dlouhý, A. & Neugebauer, J., 2014, In: Physical review : B, Condensed matter and materials physics. 89, p. 0141101-0141106

    Research output: Contribution to journal › Article › Research › peer-review

  207. Published

    A combinatorial X-ray sub-micron diffraction study of microstructure, residual stress and phase stability in TiAlN coatings

    Riedl, A., Daniel, R., Todt, J., Steffenelli, M., Holec, D., Sartory, B., Krywka, C., Müller, M., Mitterer, C. & Keckes, J., 2014, In: Surface & coatings technology. 257, p. 108-113

    Research output: Contribution to journal › Article › Research › peer-review

  208. Published

    Buckling of ZnS-filled single-walled carbon nanotubes - The influence of aspect ratio

    Monteiro, A. O., Costa, P. M. F. J., Cachim, P. B. & Holec, D., 2014, In: Carbon. 79, p. 529-537

    Research output: Contribution to journal › Article › Research › peer-review

  209. Published

    Compositional induced changes in optical response of Si-doped titanium dioxide

    Ondracka, P., Holec, D., Franta, D., Kedronova, E., Elisabeth, S., Goullet, A. & Zajickkova, L., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  210. Published

    Composition induced changes in optical response of Si-doped titanium dioxide

    Ondracka, P., Holec, D., Franta, D., Kedronova, E., Elisabeth, S., Goullet, A. & Zajickkova, L., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  211. Published

    Computational Materials Science

    Holec, D., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  212. Published

    Computational simulation of instability phenomena in nanoparticles and nanofilms

    Todt, M., Toth, F., Hartmann, M., Holec, D., Cordill, M. J., Fischer, F. D. & Rammerstorfer, F. G., 2014, In: Computational Technology Reviews. 10, p. 89-119

    Research output: Contribution to journal › Article › Research › peer-review

  213. Published

    First principles study on the impact of chemical disorder and Mo alloying on stability of the cubic b/bo phase in TiAl

    Holec, D., Legut, D., Clemens, H. & Mayer, S., 2014.

    Research output: Contribution to conference › Presentation › Research › peer-review

  214. Published

    Impact of point defects on stability of (Al1-xCrx)2O3 phases from first principles

    Koller, C., Ramm, J., Polcik, P., Holec, D., Paulitsch, J. & Mayrhofer, P. H., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  215. Published

    Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grain-scale interactions

    Holec, D., Tasnádi, F., Wagner, P., Friak, M., Neugebauer, J., Mayrhofer, P. H. & Keckes, J., 2014, In: Physical review : B, Condensed matter and materials physics. 90, p. 184106-1-184106-9

    Research output: Contribution to journal › Article › Research › peer-review

  216. Published

    On the behavior of yttria/yttrium during mechanical alloying of a Fe-Y2O3 model alloy system

    Ressel, G., Parz, P., Fian, A., Holec, D., Primig, S., Puff, W., Leitner, H. & Clemens, H., 2014, Advanced Materials Research. p. 598-603

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  217. Published

    Optical properties of HfO2 analysed using first principles calculations

    Ondracka, P., Holec, D., Franta, D., Elias, M. & Zajickkova, L., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  218. Published

    Protective transition metal nitride coatings

    Mayrhofer, P. H., Rachbauer, R., Holec, D., Rovere, F. & Schneider, J., 2014, Comprehensive Materials Proceedings. p. 355-388

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  219. Published

    Structural and mechanical evolution of reactively and non-reactively sputterd Zr-Al-N thin films during annealing

    Mayrhofer, P. H., Sonnleitner, D., Bartosik, M. & Holec, D., 2014, In: Surface & coatings technology. 244, p. 52-56

    Research output: Contribution to journal › Article › Research › peer-review

  220. Published

    Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment

    Zhou, L., Körmann, F., Holec, D., Bartosik, M., Grabowski, B., Neugebauer, J. & Mayrhofer, P. H., 2014, In: Physical review : B, Condensed matter and materials physics. 90, p. 184102-1-184102-12

    Research output: Contribution to journal › Article › Research › peer-review

  221. Published

    Structural stability and thermodynamics of CrN magnetic phases from first principles

    Holec, D., Zhou, L., Bartosik, M., Körmann, F., Grabowski, B., Neugebauer, J. & Mayrhofer, P. H., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  222. Published

    Structure and mechanical properties of Ta alloyed Cr-Al-N coatings

    Hollerweger, R., Zhou, L., Holec, D., Rachbauer, R., Polcik, P. & Mayrhofer, P. H., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  223. Published

    The effect of interlayer composition and thickness on the stabilization of cubic AlN in AlN/Ti-Al-N superlattices

    Chawla, V., Holec, D. & Mayrhofer, P., 2014, In: Thin solid films. 565, p. 94-100

    Research output: Contribution to journal › Article › Research › peer-review

  224. Published

    The origin of carbon nanotubes G-mode upshift under pressure: out -of-plane compression effects in in-plane bond strength

    Sun, Y. W., Holec, D. & Dunstan, D. J., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  225. Published

    Thermal expansion and elasticity of metastable cubic B1-AlN

    Bartosik, M., Holec, D., Todt, M., Todt, J., Rammerstorfer, F. G. & Mayrhofer, P. H., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  226. Published

    Thermal properties of Ti-Al alloys: A combined theoretical and experimental approach

    Holec, D., Schmölzer, T., Legut, D., Staron, P. & Clemens, H., 2014.

    Research output: Contribution to conference › Poster › Research › peer-review

  227. 2013
  228. Published

    Ab initio study of the alloying effect of transition metals on structure, stability and ductility of CrN

    Zhou, L., Holec, D. & Mayrhofer, P. H., 2013, In: Journal of physics / D, Applied physics. 46, p. 3653011-3653017

    Research output: Contribution to journal › Article › Research › peer-review

  229. Published

    Alloy-based design of materials from first principles: an application to functional hard coatings

    Holec, D., Zhou, L., Rachbauer, R. & Mayrhofer, P. H., 2013, Density Functional Theory. p. 259-284

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  230. Published

    Alloying-related trends from first principles: An application to the Ti-Al-X-N system

    Holec, D., Zhou, L., Rachbauer, R. & Mayrhofer, P. H., 2013, In: Journal of applied physics. 113, p. 113510-1-113510-8

    Research output: Contribution to journal › Article › Research › peer-review

  231. Published

    Atomistic insights into milling mechanisms in an fe-Y2O3 model alloy

    Ressel, G., Holec, D., Fian, A., Mendez Martin, F. & Leitner, H., 2013, In: Applied physics / A (Series A, Materials science & processing).

    Research output: Contribution to journal › Article › Research › peer-review

  232. Published

    Bias- and temperature-dependent strain evolution across nanocrystalline TiAlN films studied by X-ray nanodiffraction

    Riedl, A., Todt, J., Daniel, R., Steffenelli, M., Holec, D., Krywka, C., Mitterer, C. & Keckes, J., 2013.

    Research output: Contribution to conference › Poster › Research › peer-review

  233. Published

    Critical thickness for GaN thin film on AlN substrate

    Coppeta, R. A., Ceric, H., Holec, D. & Grasser, T., 2013.

    Research output: Contribution to conference › Poster › Research › peer-review

  234. Published

    Critical thickness for GaN thin film on AlN substrate

    Coppeta, R. A., Ceric, H., Holec, D. & Grasser, T., 2013, Integrated Reliability Workshop Final Report (IRW), 2013 IEEE International. p. 133-136

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  235. Published

    Elastic constants and critical thicknesses of ScGaN and ScAlN

    Zhang, S., Fu, W. Y., Holec, D., Humphreys, C. J. & Moram, M. A., 2013, In: Journal of applied physics. 114, p. 2435161-243516-6

    Research output: Contribution to journal › Article › Research › peer-review

  236. Published

    First principles study of alloying trends in Ti-Al-N and Cr-Al-N systems

    Holec, D., Zhou, L., Rachbauer, R. & Mayrhofer, P. H., 2013.

    Research output: Contribution to conference › Poster › Research › peer-review

  237. Published

    First-principles study of elastic properties of cubic Cr1-xAlxN alloys

    Zhou, L., Holec, D. & Mayrhofer, P. H., 2013, In: Journal of applied physics. 113, p. 043511-1-043511-8

    Research output: Contribution to journal › Article › Research › peer-review

  238. Published

    Influence of the bilayer period on the structure of AlN and the mechanical properties of CrN/AlN multilayer coatings

    Mayrhofer, P. H., Schlögl, M., Mayer, B., Chawla, V. & Holec, D., 2013.

    Research output: Contribution to conference › Poster › Research › peer-review

  239. Published

    Magnetic field strength influence on the reactive magnetron sputter deposition of Ta2O5

    Hollerweger, R., Holec, D., Paultisch, J., Rachbauer, R., Polcik, P. & Mayrhofer, P. H., 2013, In: Journal of physics / D, Applied physics. 46, p. 335203-335210

    Research output: Contribution to journal › Article › Research › peer-review

  240. Published

    Nanomechanics of Carbon Nanotubes

    Sun, Y. W., Dunstan, D. J., Hartmann, M. & Holec, D., 2013, PAMM - Proceedings in Applied Mathematics and Mechanics. p. 7-10

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  241. Published

    Nanomechanics of Carbon Nanotubes

    Sun, Y. W., Dunstan, D. J., Hartmann, M. & Holec, D., 2013, In: Proceedings in applied mathematics and mechanics. 13, p. 7-10

    Research output: Contribution to journal › Article › Research › peer-review

  242. Published

    On the behavior of yttria/yttrium during mechanical alloying of a Fe-Y2O3 model alloy system

    Ressel, G., Parz, P., Fian, A., Holec, D., Primig, S., Puff, W., Leitner, H. & Clemens, H., 2013.

    Research output: Contribution to conference › Poster › Research › peer-review

  243. Published

    Phase stability, mechanical properties and thermal stability of Y alloyed Ti-Al-N coatings

    Riedl, H., Holec, D., Rachbauer, R., Polcik, P., Hollerweger, R., Paulitsch, J. & Mayrhofer, P. H., 2013, In: Surface & coatings technology. 235, p. 174-180

    Research output: Contribution to journal › Article › Research › peer-review

  244. Published

    Phase stability, mechanical properties and thermal stability of Y alloyed Ti-Al-N thin films

    Riedl, H., Hollerweger, R., Holec, D., Rachbauer, R., Polcik, P. H., Paulitsch, J. & Mayrhofer, P. H., 2013.

    Research output: Contribution to conference › Poster › Research › peer-review

  245. Published

    Phase stability, structural and elastic properties of ternary Cr1-xTMxN alloys: An Ab-inintio study

    Zhou, L., Holec, D. & Mayrhofer, P. H., 2013.

    Research output: Contribution to conference › Poster › Research › peer-review

  246. Published

    Stabilization criteria for cubic AlN in TiN/AlN and CrN/AlN bi-layer systems

    Chawla, V., Holec, D. & Mayrhofer, P. H., 2013, In: Journal of physics / D, Applied physics. 46, p. 045305-1-045305-8

    Research output: Contribution to journal › Article › Research › peer-review

  247. Published

    Tunable optoelectronic and ferroelectric properties in Sc-based III-nitrides

    Zhang, S., Holec, D., Fu, W. Y., Humphreys, C. J. & Moram, M. A., 2013, In: Journal of applied physics. 114, p. 133510-1-133510-11

    Research output: Contribution to journal › Article › Research › peer-review

  248. 2012
  249. Published

    Computer-aided modelling ranging from quantum, via atomistic to continuum level is used to support and interpret experimental observations, as well as to explore new basic-research areas

    Holec, D., 2012.

    Research output: Contribution to conference › Poster › Research › peer-review

  250. Published

    Effect of Hf on structure and age hardening of Ti-Al-N thin films

    Rachbauer, R., Blutmager, A., Holec, D. & Mayrhofer, P. H., 2012, In: Surface & coatings technology. 206, p. 2667-2672

    Research output: Contribution to journal › Article › Research › peer-review

  251. Published

    Elasticity in binary and ternary transition metal nitrides

    Holec, D., Wagner, P., Friak, M. & Mayrhofer, P. H., 2012.

    Research output: Contribution to conference › Poster › Research › peer-review

  252. Published

    Electronic origin of structure and mechanical properties in Y and Nb alloyed Ti-Al-N thin films

    Holec, D., Rachbauer, R., Lattemann, M., Hultman, L., Paulitsch, J. & Mayrhofer, P. H., 2012.

    Research output: Contribution to conference › Poster › Research › peer-review

  253. Published

    First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys

    Zhu, L.-F., Friák, M., Dick, A., Grabowski, B., Hickel, T., Liot, F., Holec, D., Schlieter, A., Kühn, U., Eckert, J., Ebrahimi, Z., Emmerich, H. & Neugebauer, J., 2012, In: Acta materialia. 60, p. 1594-1602

    Research output: Contribution to journal › Article › Research › peer-review

  254. Published

    Increased thermal stability of Ti-Al-N thin films by Ta alloying

    Rachbauer, R., Holec, D. & Mayrhofer, P. H., 2012, In: Surface & coatings technology. 211, p. 98-103

    Research output: Contribution to journal › Article › Research › peer-review

  255. Published

    Interfacial coherency stress distribution in TiN/AlN bilayer and multilayer films studied by FEM analysis

    Chawla, V., Holec, D. & Mayrhofer, P. H., 2012, In: Computational materials science. 55, p. 211-216

    Research output: Contribution to journal › Article › Research › peer-review

  256. Published

    Structural and tribological properties of CrN/TiN multilayer coatings

    Paulitsch, J., Holec, D. & Mayrhofer, P. H., 2012.

    Research output: Contribution to conference › Poster › Research › peer-review

  257. Published

    Surface energies of AlN allotropes from first principles

    Holec, D. & Mayrhofer, P. H., 2012, In: Scripta materialia. 67, p. 760-762

    Research output: Contribution to journal › Article › Research › peer-review

  258. Published

    The alloying effect for CrN coatings from ab initio calculations

    Zhou, L., Holec, D. & Mayrhofer, P. H., 2012.

    Research output: Contribution to conference › Poster › Research › peer-review

  259. Published

    Theory-guided materials design of multi-phase Ti-Nb alloys with bone-matching elastic properties

    Friak, M., Art Counts, W., Ma, D., Sander, B., Holec, D., Raabe, D. & Neugebauer, J., 2012, In: Materials. 5, 10, p. 1853-1872

    Research output: Contribution to journal › Article › Research › peer-review

  260. Published

    Trends in the elastic response of binary early transition metal nitrides

    Holec, D., Friak, M., Neugebauer, J. & Mayrhofer, P. H., 2012, In: Physical review : B, Condensed matter and materials physics. 85, p. 0641011-0641019

    Research output: Contribution to journal › Article › Research › peer-review

  261. 2011
  262. Published

    Strain-induced effects on the electronic structure and N K-edge ELNES of wurtzite A1N and AlxGa1-xN

    Petrov, M., Holec, D., Lymperakis, L., Neugebauer, J. & Humphreys, C. J., 12 Dec 2011, In: Journal of physics / Conference series. 326, 1, 012016.

    Research output: Contribution to journal › Article › Research › peer-review

  263. Published

    Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

    Friák, M., Hickel, T., Grabowski, B., Lymperakis, L., Udyansky, A., Dick, A., Ma, D., Roters, F., Zhu, L.-F., Schlieter, A., Kühn, U., Ebrahimi, Z., Lebensohn, A., Holec, D., Eckert, J., Emmerich, H., Raabe, D. & Neugebauer, J., 27 Oct 2011, In: European Physical Journal Plus. 126.2011, 10, 22 p., 101.

    Research output: Contribution to journal › Article › Research › peer-review

  264. Published

    Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations and hysteresis loops

    Holec, D., Friak, M., Dlouhy, A. & Neugebauer, J., 2011, In: Physical review : B, Condensed matter and materials physics. 84, p. 224119-1-224119-8

    Research output: Contribution to journal › Article › Research › peer-review

  265. Published

    Continuum modeling of van der Waals interactions between carbon onion layers

    Todt, M., Rammerstorfer, F. G., Fischer, F. D., Mayrhofer, P. H., Holec, D. & Hartmann, M., 2011, In: Carbon. 49, p. 1620-1627

    Research output: Contribution to journal › Article › Research › peer-review

  266. Published

    Decomposition pathways in age hardening of Ti-Al-N films

    Rachbauer, R., Massl, S., Stergar, E., Holec, D., Kiener, D., Keckes, J., Patscheider, J., Stiefel, M., Leitner, H. & Mayrhofer, P. H., 2011, In: Journal of applied physics. 110, p. 023515-1-023515-10

    Research output: Contribution to journal › Article › Research › peer-review

  267. Published

    Elasticity in Binary and Ternary Transition Metal Nitrides

    Holec, D., Wagner, P. & Mayrhofer, P. H., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  268. Published

    Electronic origin of structure and mechanical properties in Y and Nb alloyed Ti-Al-N thin films

    Rachbauer, R., Holec, D., Lattemann, M., Hultman, L. & Mayrhofer, P. H., 2011, In: International journal of materials research : IJMR ; Zeitschrift für Metallkunde. 102, p. 735-742

    Research output: Contribution to journal › Article › Research › peer-review

  269. Published

    Electronic origin of structure and mechanical properties in Y and Nb alloyed Ti-Al-N thin films

    Rachbauer, R., Holec, D., Martina, L., Lars, H. & Mayrhofer, P. H., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  270. Published

    Increased thermal stabilty of Ti-Al-N thin films by Ta alloying

    Rachbauer, R., Holec, D. & Mayrhofer, P. H., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  271. Published

    Influence of Zr on structure, mechanical and thermal properties of Ti-Al-N

    Chen, L., Holec, D., Du, Y. & Mayrhofer, P. H., 2011, In: Thin solid films. 519, p. 5503-5510

    Research output: Contribution to journal › Article › Research › peer-review

  272. Published

    Modelling of electron energy near edge structures of alloys -How well can we do?

    Holec, D., Rachbauer, R., Kiener, D., Cherns, P. D., Costa, P. M. F. J., Mayrhofer, P. H. & Humphreys, C. J., 2011,

    Proceedings of International Conference on Electron Nanoscopy & XXXII Annual Meeting of EMSI

    .     p. 129-130

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  273. Published

    Phase stability and alloy-related trends in Ti-Al-N, Zr-Al-N and Hf-Al-N systems from first principles

    Holec, D., Rachbauer, R., Chen, L., Wang, L., Luef, D. & Mayrhofer, P. H., 2011, In: Surface & coatings technology. 206, p. 1698-1704

    Research output: Contribution to journal › Article › Research › peer-review

  274. Published

    Size effect of thermal expansion and thermal/intrinsic stresses in nanostructured thin films: Experiment and model

    Daniel, R., Holec, D., Bartosik, M., Keckes, J. & Mitterer, C., 2011, In: Acta materialia. 59, p. 6631-6645

    Research output: Contribution to journal › Article › Research › peer-review

  275. Published

    Strain-induced effects on the electronic structure and n K-edge ELNES of wurtzite AlN and AlxGa1-xN

    Petrov, M., Holec, D., Lymperakis, L., Neugebauer, J. & Humphreys, C. J., 2011, Proceeding of International Conference on Microscopy of Semiconducting Materials 2011. p. 1-4

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  276. Published

    Structure, surface energy and stability of carbon fullerenes

    Holec, D., Hartmann, M., Paris, O. & Mayrhofer, P. H., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  277. Published

    Towards predictive modeling of near-edge structures in electron energy-loss spectra of AlN-based ternary alloys

    Holec, D., Rachbauer, R., Kiener, D., Cherns, P. D., Costa, P. M. F. J., McAleese, C., Mayrhofer, P. H. & Humphreys, C. J., 2011, In: Physical review : B, Condensed matter and materials physics. 83, p. 165122-1-165122-10

    Research output: Contribution to journal › Article › Research › peer-review

  278. Published

    Towards reliable modelling of ELNES of AlxGa1-xN and other AlN based ternary alloys

    Holec, D., Rachbauer, R., Kiener, D., Cherns, P. D., Costa, P. M. F. J., Mayrhofer, P. H. & Humphreys, C. J., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  279. 2010
  280. Published

    Curvature-induced excess surface energy of fullerenes: Density functional theory and Monte Carlo simulations

    Holec, D., Hartmann, M. A., Fischer, F. D., Rammerstorfer, F. G., Mayrhofer, P. H. & Paris, O., 2 Jun 2010, In: Physical review : B, Condensed matter and materials physics. 81, 23, p. 2354031-23540310

    Research output: Contribution to journal › Article › Research › peer-review

  281. Published

    Combined structure-factor phase measurement and theoretical calculations for mapping of chemical bonds in GaN

    Jiang, B., Zuo, J. M., Holec, D., Humphreys, C. J., Spackman, M. & Spence, C. H., 2010, In: Acta crystallographica / A (Section A, Foundations of crystallography). p. 446-450

    Research output: Contribution to journal › Article › Research › peer-review

  282. Published

    Effect of Grain Size on the Residual Stress State and Thermal Expansion in Magnetron Sputtered Thin Films

    Daniel, R., Holec, D., Keckes, J. & Mitterer, C., 2010, Proceedings 37th International Conference on Metallurgical Coatings and Thin Films. p. 63-63

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  283. Published

    Imaging dislocations in gallium nitride across broad areas using atomic force microscopy

    Bennett, S. E., Holec, D., Kappers, M. J., Humphreys, C. J. & Oliver, R. A., 2010, In: Review of scientific instruments. p. 0637011-0637017

    Research output: Contribution to journal › Article › Research › peer-review

  284. Published

    Influence of Nb on the phase stability of Ti-Al-N

    Mayrhofer, P. H., Rachbauer, R. & Holec, D., 2010, In: Scripta materialia. 63, p. 807-810

    Research output: Contribution to journal › Article › Research › peer-review

  285. Published

    Modelling of stresses in polycrystalline materials: The origin and redistribution of stresses in NiTi

    Holec, D., 2010

    Research output: Book/Report › Book › Research

  286. Published

    Multi-scale modelling of III-nitrides:Selected topics from dislocations to the electronic structure

    Holec, D., 2010

    Research output: Book/Report › Book › Research

  287. Published

    Phase stability and decomposition products of Ti-Al-Ta-N thin films

    Rachbauer, R., Holec, D. & Mayrhofer, P. H., 2010, In: Applied physics letters. 97, p. 151901-1-151901-3

    Research output: Contribution to journal › Article › Research › peer-review

  288. Published

    Pressure dependent stability of cubic and wurtzite phases within the TiN-AIN and CrN-AIN systems

    Holec, D., Rovere, F., Mayrhofer, P. H. & Barna, P. B., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  289. Published

    Pressure-dependent stability of cubic and wurtzite phases within the TiN-AIN and CrN-AIN systems

    Holec, D., Rovere, F., Mayrhofer, P. H. & Barna, P. B., 2010, In: Scripta materialia. 62, p. 349-352

    Research output: Contribution to journal › Article › Research › peer-review

  290. Published

    Structure and stability of phases within the NbN-AIN system

    Holec, D., Franz, R., Mayrhofer, P. H. & Mitterer, C., 2010, In: Journal of physics / D, Applied physics. 43, p. 145403-145411

    Research output: Contribution to journal › Article › Research › peer-review

  291. Published

    Towards reliable modelling of electron energy loss near edge structure of ternary alloys

    Holec, D., Rachbauer, R., Kiener, D., Mayrhofer, P. H. & Humphreys, C. J., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  292. 2009
  293. Published

    Ab inito calculations of electron energy loss near edge structure of ternary alloys

    Holec, D., Mayrhofer, P. H. & Humphreys, C. J., 2009.

    Research output: Contribution to conference › Poster › Research › peer-review

  294. Published

    Effect of Y addition and thermal treatment on the stability of PVD deposited TiAlN coatings

    Kiener, D., Holec, D., Moser, M., Rachbauer, R., Mayrhofer, P. H. & Scheu, C., 2009.

    Research output: Contribution to conference › Poster › Research › peer-review

  295. Published

    HAnSIS software tool for the automated analysis of HOLZ lines

    Holec, D., Humphreys, C. J. & Rao, D. V. S., 2009, In: Ultramicroscopy. 109, p. 837-844

    Research output: Contribution to journal › Article › Research › peer-review

  296. Published

    Structural properties of wurtzitelike ScGaN films grown by NH3-molecular beam epitaxy

    Moram, M. A., Zhang, Y., Joyce, T. B., Holec, D., Chalker, P. R., Mayrhofer, P. H., Kappers, M. J. & Humphreys, C. J., 2009, In: Journal of applied physics. 106, p. 1135331-1135336

    Research output: Contribution to journal › Article › Research › peer-review

  297. 2008
  298. Published

    Theoretical study of strain effects on elnes and electronic structure of AIgaN

    Holec, D., Petrov, M., Lymperakis, L., Humphreys, C. J. & Neugebauer, J., 2008.

    Research output: Contribution to conference › Poster › Research › peer-review

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