David Holec

1 - 100 out of 280Page size: 100

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

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