David Holec

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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

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