[2026]

  1. J. Zhang, K. Lechner, M. Maßwohl, P. Spoerk-Erdely, D. Holec: "Study of ordering in (MoCrTi)100-xAlx refractory high-entropy alloys using machine learning interatomic potential". J. Mater. Res. Technol., 45, 918–929 (2026). DOI: 10.1016/j.jmrt.2026.09.075
  2. N. Kostwein, A. Reiners-Sakic, D. Obersteiner, S. Kiranbabu, O. Glushko, C. Hoflehner, M. Sonnleitner, D. Holec, R. Schnitzer: "Grain boundary segregation of tramp elements and embrittlement of scrap-based green steels". Mater. Des., 270(116879), 116879 (2026). DOI: 10.1016/j.matdes.2026.116879
  3. Y.W. Sun, D. Holec, O. Fenwick, M.J. Coak, D.G. Papageorgiou, C.J. Humphreys, D.J. Dunstan: "A new model employing Fermi-level integration limits to correct systematic errors in the extraction of semimetal carrier densities and mobilities". Nano Lett., (2026). DOI: 10.1021/acs.nanolett.6c02845
  4. Z. Zhang, Z. Chen, Y. Huang, D. Holec, Y. Zheng, J. Michalička: "In situ atomic-scale observation of preferential premelting at oxide crystal defects". Small, (e74384), e74384 (2026). DOI: 10.1002/smll.74384
  5. A. Reiners-Sakic, R. Schnitzer, D. Holec: "DFT and MLIP study of solute segregation to coherent and semi-coherent α-Fe/Fe3C interfaces". Npj Comput. Mater., 12(1), 290 (2026). DOI: 10.1038/s41524-026-02061-6
  6. Y.W. Sun, T. Leiner, D. Gehringer, C.J. Humphreys, D.J. Dunstan, D. Holec: "Atmospheric water and graphite lubrication: Insights into surface intercalation and nanoscale confined spaces". Phys. Rev. Mater., 10(3), 034002 (2026). DOI: 10.1103/5z9j-qrhh
  7. B. Han, J. Wang, M. Matas, D. Zhang, Y. Jia, Y. Du, D. Holec: "First-principles study of Ti-decorated graphene-based single-atom catalyst for MgH2 dehydrogenation". Int. J. Hydrogen Energy, 207(153379), 153379 (2026). DOI: 10.1016/j.ijhydene.2026.153379

    8. [2025]

  8. J.L. Neves, T. Wojcik, D. Obersteiner, J. Grillitsch, D. Holec, D. Kiener, T. Klein: "Wire-Arc directed energy deposition of metastable-β alloy Ti-15 V-3Cr-3Sn-3Al using thick wire feedstock: Microstructure and mechanical response". Mater. Des., 259(114757), 114757 (2025). DOI: 10.1016/j.matdes.2025.114757
  9. P. Ondračka, P. Kümmerl, M. Hans, S. Mráz, D. Primetzhofer, D. Holec, P. Vašina, J.M. Schneider: "Prediction and identification of point defect fingerprints in X-ray photoelectron spectra of TiN with 1.18 ≤ x ≤ 1.37". Mater. Des., 259(114752), 114752 (2025). DOI: 10.1016/j.matdes.2025.114752
  10. A. Reiners-Sakic, A. Reichmann, C. Dösinger, L. Romaner, D. Holec: "Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline α-Fe". Scr. Mater., 268(116864), 116864 (2025). DOI: 10.1016/j.scriptamat.2025.116864
  11. S. Lin, D. Holec, D.G. Sangiovanni, T. Leiner, L. Hultman, P.H. Mayrhofer, N. Koutná: "Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics". Acta Mater., 301(121606), 121606 (2025). DOI: 10.1016/j.actamat.2025.121606
  12. T. Klein, J.L. Neves, D. Obersteiner, J. Grillitsch, D. Holec: "Microstructure and deformation behavior of the wire-arc directed energy deposited high-performance near-β Ti-10V-2Fe-3Al alloy". Mater. Sci. Eng. A Struct. Mater., 943(148825), 148825 (2025). DOI: 10.1016/j.msea.2025.148825
  13. M. Seyffertitz, C.J. Balhatchet, M.V. Rauscher, S. Stock, G. Fritz-Popovski, T. Leiner, D. Holec, H. Amenitsch, A.C. Forse, O. Paris: "Selective anion anchoring in MOF-based supercapacitors revealed with operando small-angle X-ray scattering". Nat. Commun., 16(1), 8649 (2025). DOI: 10.1038/s41467-025-63772-w
  14. V. Kundrat, L. Houben, J. Zalesak, D. Holec, I. Pinkas, R. Tenne: "Core–shell WS2@WTe2/MoTe2 nanotubes". Small Struct., (2500258), 2500258 (2025). DOI: 10.1002/sstr.202500258
  15. D. Holec, J. Grillitsch, J.L. Neves, D. Obersteiner, T. Klein: "Ab initio modeling of TWIP and TRIP effects in β-Ti alloys". J. Mater. Res., (2025). DOI: 10.1557/s43578-025-01657-w
  16. T. Pogrielz, P. Kunnas, T. Hönigmann, M. Eichinger, J. Todt, A. Weiser, A. Dlouhy, D. Brandl, G. Ressel, G. Mori, D. Holec, J. Keckes, A. Hohenwarter: "Impact of microstructural variations on hydrogen permeation into duplex steel". Materialia, 42(102475), 102475 (2025). DOI: 10.1016/j.mtla.2025.102475
  17. T. Leiner, D. Holec: "Revealing trends in catalytic activity of adatoms for hydrogen adsorption on carbon: A case study of graphene and carbon nanotube". Carbon Trends, 20(100535), 100535 (2025). DOI: 10.1016/j.cartre.2025.100535
  18. F.F. Klimashin, M. Učík, M. Matas, D. Holec, M. Beutner, M. Hackert-Oschätzchen, A. Xomalis, J.J. Schwiedrzik, J. Klusoň, M. Jílek, A. Lümkemann, J. Michler, T.E.J. Edwards: "Superstoichiometric (Al,Cr)N: Nitrogen's whereabouts and role in structure-property relationships". Acta Mater., 294(121158), 121158 (2025). DOI: 10.1016/j.actamat.2025.121158
  19. D. Gehringer, L. Romaner, D. Holec: "Segregation to grain boundaries in disordered systems: an application to a Ni-based multi-component alloy". Mater. Des., 254(114074), 114074 (2025). DOI: 10.1016/j.matdes.2025.114074
  20. M. Friák, P. Čípek, P. Roupcová, O. Schneeweiss, J. Pavlů, D. Fink, Š. Msallamová, D. Holec, A. Michalcová: "Impact of thermal vibrations on the stability of the FeSn2 intermetallics". Intermetallics, 182(108755), 108755 (2025). DOI: 10.1016/j.intermet.2025.108755
  21. C. Gutschka, L. Zauner, T. Glechner, D. Holec, H. Riedl: "Metastable AlB2 structured TM-Si-B2±z (TM = Ti, Zr, Hf) solid solutions from first-principles". Acta Mater., 289(120857), 120857 (2025). DOI: 10.1016/j.actamat.2025.120857
  22. L. Hatzenbichler, C. Vincely, P. Haslberger, M. Galler, O. Glushko, D. Holec, H. Clemens, R. Schnitzer: "Effect of tramp elements on the microstructural evolution of a ferritic-pearlitic steel". Prakt. Metallogr., 62(3), 148–175 (2025). DOI: 10.1515/pm-2025-0010
  23. G. Nayak, P. Srinivasan, J. Todt, R. Daniel, P. Nicolini, D. Holec: "Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: A case study of silicon nitride". Comput. Mater. Sci., 249(113629), 113629 (2025). DOI: 10.1016/j.commatsci.2024.113629
  24. Y. Huang, Z. Chen, M. Meindlhumer, R. Hahn, D. Holec, T. Leiner, V. Maier-Kiener, Y. Zheng, Z. Zhang, L. Hatzenbichler, H. Riedl, C. Mitterer, Z. Zhang: "Harvesting superior intrinsic plasticity in nitride ceramics with negative stacking fault energy". Acta Mater., (120774), 120774 (2025). DOI: 10.1016/j.actamat.2025.120774
  25. M. Matas, P.H. Mayrhofer, D. Holec: "Magnetic moments in CrN-based systems are robust: An ab initio study of alloys and superlattices". Surf. Coat. Technol., 496(131540), 131540 (2025). DOI: 10.1016/j.surfcoat.2024.131540

    26. [2024]

  26. P.H. Mayrhofer, L. Zhou, D. Holec: "Influence of Sc, Y, Ti, Zr, Hf, V, Nb, and Ta on Structural and Mechanical Properties of Cr-Al-N Coatings". Berg Huttenmann. Monatsh., 169(7), 375–380 (2024). DOI: 10.1007/s00501-024-01481-5
  27. A. Weiser, J. Todt, J. Holcova, T. Zalezak, A.M. Paulik, D. Holec, M. Jary, O. Zobac, J. Mrazek, J. Frenzel, J. Keckes, A. Dlouhy: "Hydrogen penetration into the NiTi superelastic alloy investigated in-situ by synchrotron diffraction experiments". Acta Mater., 277(120217), 120217 (2024). DOI: 10.1016/j.actamat.2024.120217
  28. M. Friák, P. Čípek, J. Pavlů, O. Zobač, P. Roupcová, I. Miháliková, D. Holec, Š. Msallamová, A. Michalcová: "Structure–property relations in Pb-supersaturated metastable Sn-rich Pb-Sn alloys". Metall. Mater. Trans. A, 55(6), 1867–1877 (2024). DOI: 10.1007/s11661-024-07362-3
  29. A. Sakic, R. Schnitzer, D. Holec: "Interplay between alloying and tramp element effects on temper embrittlement in bcc iron: DFT and thermodynamic insights". Acta Mater., 275, 120044 (2024). DOI: 10.1016/j.actamat.2024.120044
  30. N. Schalk, Y. Moritz, G. Nayak, D. Holec, C. Hugenschmidt, V. Burwitz, L. Mathes, M. Schiester, C. Saringer, C. Czettl, M. Pohler, C. Mitterer, M. Tkadletz: "Nanocomposite versus solid solution formation in the TiSiN system". Acta Mater., 275, 120063 (2024). DOI: 10.1016/j.actamat.2024.120063
  31. U. Pototschnig, M. Matas, D. Scheiblehner, D. Neuschitzer, R. Obenaus-Emler, H. Antrekowitsch, D. Holec: "Predictive Model for Catalytic Methane Pyrolysis". J. Phys. Chem. C, 128(22), 9034–9040 (2024). DOI: 10.1021/acs.jpcc.4c01690
  32. D. Zhang, J. Wang, Q. Wu, Y. Du, D. Holec: "Ab initio study of oxygen vacancy filament formation at Ta/HfO2 interface". Surfaces and Interfaces, 49, 104418 (2024). DOI: 10.1016/j.surfin.2024.104418
  33. R. Roy, D. Holec, L. Michal, D. Hemzal, S. Sarkar, G. Kumar, D. Nečas, M. Dhankhar, P. Kaushik, J. Gomez, L. Zajickova: "Possible charge ordering and anomalous transport in graphene/graphene quantum dotheterostructure". J. Phys. Condens. Matter, (2024). DOI: 10.1088/1361-648X/ad31bf
  34. J. Ženíšek, P. Souček, P. Ondračka, Z. Czigány, V. Buršíková, D. Holec, K. Balázsi, P. Vašina: "Effect of Nb incorporation in Mo2BC coatings on structural and mechanical properties — Ab initio modelling and experiment". Acta Mater., 268(119741), 119741 (2024). DOI: 10.1016/j.actamat.2024.119741
  35. I. Spacil, D. Gehringer, D. Holec, M. Albu, J. Li: "Elucidating effects of Eu and P on solidification and precipitation of Al-7Si-0.3Mg based alloys refined by Ta and TiB2". J. Alloys Compd., 978, 173343 (2024). DOI: 10.1016/j.jallcom.2023.173343

    36. [2023]

  36. V. Kundrat, K. Bukvisova, L. Novak, L. Prucha, L. Houben, J. Zalesak, A. Vukusic, D. Holec, R. Tenne, J. Pinkas: "W18O49 Nanowhiskers Decorating SiO2 Nanofibers: Lessons from In Situ SEM/TEM Growth to Large Scale Synthesis and Fundamental Structural Understanding". Cryst. Growth Des., (2023). DOI: 10.1021/acs.cgd.3c01094
  37. I. Spacil, D. Holec, M. Albu, J. Li: "Revealing effects of solute Ta on solidification and precipitation of Al-7Si-0.3Mg based alloys". Materialia, 30, 101846 (2023). DOI: 10.1016/j.mtla.2023.101846
  38. T. Leiner, N. Koutná, J. Janovec, M. Zelený, P.H. Mayrhofer, D. Holec: "On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing". Vacuum, 215, 112329 (2023). DOI: 10.1016/j.vacuum.2023.112329
  39. D. Gehringer, L. Huber, J. Neugebauer, D. Holec: "Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study". Phys. Rev. Mater., 7(6), 063604 (2023). DOI: 10.1103/PhysRevMaterials.7.063604
  40. G. Graf, M. Seyffertitz, P. Spoerk-Erdely, H. Clemens, A. Stark, L. Hatzenbichler, D. Holec, M. Burtscher, D. Kiener, X. Li, K. Liu: "On the stability of Ti(Mn,Al)2 C14 Laves phase in an intermetallic Ti–42Al–5Mn alloy". Intermetallics, 161(107962), 107962 (2023). DOI: 10.1016/j.intermet.2023.107962
  41. G. Nayak, D. Holec, M. Zelený: "Impact of d-states on transition metal impurity diffusion in TiN". Sci. Rep., 13(1), 8244 (2023). DOI: 10.1038/s41598-023-34768-7
  42. G. Nayak, A. Kretschmer, P.H. Mayrhofer, D. Holec: "On correlations between local chemistry, distortions and kinetics in high entropy nitrides: An ab initio study". Acta Mater., 255, 118951 (2023). DOI: 10.1016/j.actamat.2023.118951
  43. L. Hatzenbichler, S. Zeisl, H. Clemens, D. Holec: "Phase stability of TiAl-based BCC high entropy alloys". Intermetallics, 158, 107893 (2023). DOI: 10.1016/j.intermet.2023.107893
  44. D. Gehringer, M. Friák, D. Holec: "Models of configurationally-complex alloys made simple". Comput. Phys. Commun., 286, 108664 (2023). DOI: 10.1016/j.cpc.2023.108664
  45. J.I. Gómez, M. Sulleiro, N. Pizúrová, A. Bednařík, P. Lepcio, D. Holec, J. Preisler, L. Zajíčková: "Spontaneous formation of carbon dots helps to distinguish molecular fluorophores species". Appl. Surf. Sci., 610, 155536 (2023). DOI: 10.1016/j.apsusc.2022.155536

    46. [2022]

  46. L. Michal, R. Roy, D. Holec, J.I. Gómez, N. Pizúrová, D. Nečas, A. Dolečková, J. Medalová, P. Lepcio, L. Zajíčková: "Long-Range Magnetic Order in Nickel Hydroxide-Functionalized Graphene Quantum Dots". J. Phys. Chem. Lett., 13(49), 11536–11542 (2022). DOI: 10.1021/acs.jpclett.2c02964
  47. M. Musi, S. Kardos, L. Hatzenbichler, D. Holec, A. Stark, M. Allen, V. Güther, H. Clemens, P. Spoerk-Erdely: "The effect of zirconium on the Ti-(42-46 at.\%)Al system". Acta Mater., 241, 118414 (2022). DOI: 10.1016/j.actamat.2022.118414
  48. N. Abdoshahi, M. Dehghani, A.V. Ruban, M. Friák, M. Šob, J. Spitaler, D. Holec: "On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys". Acta Mater., 240, 118268 (2022). DOI: 10.1016/j.actamat.2022.118268
  49. A. Sakic, C. Hofer, R. Schnitzer, D. Holec: "Ab initio study of alloying impact on the stability of cementite in transformation-induced plasticity-assisted advanced steels". Adv. Eng. Mater., , 2200532 (2022). DOI: 10.1002/adem.202200532
  50. J. Li, X. Zhou, A. Breen, Z. Peng, J. Su, P. Kürnsteiner, M. Correa, M. Chwałek, H. Wang, D. Holec, J. Mayer, G. Dehm: "Elucidation of formation and transformation mechanisms of Ca-rich Laves phase in Mg-Al-Ca-Mn alloys". J. Alloys Compd., 928, 167177 (2022). DOI: 10.1016/j.jallcom.2022.167177
  51. M. Meindlhumer, T. Ziegelwanger, J. Zalesak, M. Hans, L. Löfler, S. Spor, N. Jäger, A. Stark, H. Hruby, R. Daniel, D. Holec, J.M. Schneider, C. Mitterer, J. Keckes: "Precipitation-based grain boundary design alters Inter- to Trans-granular Fracture in AlCrN Thin Films". Acta Mater., 237, 118156 (2022). DOI: 10.1016/j.actamat.2022.118156
  52. M. Hans, Z. Czigány, D. Neuß, J.A. Sälker, H. Rueß, J. Krause, G.K. Nayak, D. Holec, J.M. Schneider: "Probing the onset of wurtzite phase formation in (V, Al) N thin films by transmission electron microscopy and atom probe tomography". Surf. Coat. Technol., , 128235 (2022). DOI: 10.1016/j.surfcoat.2022.128235
  53. R. Roy, D. Holec, M. Kratzer, P. Muenzer, P. Kaushik, L. Michal, G. Kumar, L. Zajíčková, C. Teichert: "Probing the charge transfer and electron-hole asymmetry in graphene-graphene quantum dot heterostructure". Nanotechnology, 33(32) (2022). DOI: 10.1088/1361-6528/ac6c38
  54. P. Ondračka, M. Hans, D.M. Holzapfel, D. Primetzhofer, D. Holec, J.M. Schneider: "Ab initio-guided X-ray photoelectron spectroscopy quantification of Ti vacancies in Ti1-δOxN1-x thin films". Acta Mater., 230(117778), 117778 (2022). DOI: 10.1016/j.actamat.2022.117778
  55. J. Buchinger, N. Koutná, A. Kirnbauer, D. Holec, P.H. Mayrhofer: "Heavy-element-alloying for toughness enhancement of hard nitrides on the example Ti-W-N". Acta Mater., , 117897 (2022).
  56. N. Koutná, L. Löfler, D. Holec, Z. Chen, Z. Zhang, L. Hultman, P.H. Mayrhofer, D.G. Sangiovanni: "Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN superlattices". Acta Mater., , 117809 (2022). DOI: 10.1016/j.actamat.2022.117809
  57. Y.W. Sun, D. Holec, D. Gehringer, L. Li, O. Fenwick, D.J. Dunstan, C.J. Humphreys: "Graphene on silicon: Effects of the silicon surface orientation on the work function and carrier density of graphene". Phys. Rev. B Condens. Matter, 105(16), 165416 (2022). DOI: 10.1103/PhysRevB.105.165416
  58. J. Ženíšek, P. Ondračka, J. Čechal, P. Souček, D. Holec, P. Vašina: "W 4f electron binding energies in amorphous W-B-C systems". Appl. Surf. Sci., 586, 152824 (2022). DOI: 10.1016/j.apsusc.2022.152824
  59. F. Schmid, D. Gehringer, T. Kremmer, L. Cattini, P.J. Uggowitzer, D. Holec, S. Pogatscher: "Stabilization of Al3Zr allotropes in dilute aluminum alloys via the addition of ternary elements". Materialia, 21, 101321 (2022). DOI: 10.1016/j.mtla.2022.101321
  60. M. Dehghani, A.V. Ruban, N. Abdoshahi, D. Holec, J. Spitaler: "Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study". Comput. Mater. Sci., 205, 111163 (2022). DOI: 10.1016/j.commatsci.2021.111163
  61. M. Tkadletz, N. Schalk, A. Lechner, L. Hatzenbichler, D. Holec, C. Hofer, M. Deluca, B. Sartory, A. Lyapin, J. Julin, C. Czettl: "Influence of B content on microstructure, phase composition and mechanical properties of CVD Ti(B,N) coatings". Materialia, 21, 101323 (2022). DOI: 10.1016/j.mtla.2022.101323
  62. Y.W. Sun, D. Gehringer, D. Holec, D.G. Papageorgiou, O. Fenwick, S.M. Qureshi, C.J. Humphreys, D.J. Dunstan: "Significant interlayer coupling in bilayer graphene and double-walled carbon nanotubes: A refinement of obtaining strain in low-dimensional materials". Phys. Rev. B Condens. Matter, 105(2), 024103 (2022). DOI: 10.1103/PhysRevB.105.024103
  63. A. Kretschmer, D. Holec, K. Yalamanchili, H. Rudigier, M. Hans, J. Schneider, P. Mayrhofer: "Strain-stabilized Al-containing high-entropy sublattice nitrides". Acta Mater., 224, 117483 (2022). DOI: 10.1016/j.actamat.2021.117483

    64. [2021]

  64. N. Abdoshahi, M. Dehghani, L. Hatzenbichler, P. Spoerk-Erdely, A.V. Ruban, M. Musi, S. Mayer, J. Spitaler, D. Holec: "Structural stability and mechanical properties of TiAl+Mo alloys: A comprehensive ab initio study". Acta Mater., 221, 117427 (2021). DOI: 10.1016/j.actamat.2021.117427
  65. D. Holec, N. Abdoshahi, D. Gehringer, L. Hatzenbichler, A. Sakic, H. Clemens: "Electrons meet alloy development: a γ-TiAl-based alloys showcase". Adv. Eng. Mater., (2021). DOI: 10.1002/adem.202100977
  66. L. Löfler, R. Hahn, P.H. Mayrhofer, M. Bartosik, D. Holec: "Mechanical properties of CrN-based superlattices: Impact of magnetism". Acta Mater., 218, 117095 (2021). DOI: 10.1016/j.actamat.2021.117095
  67. D.M. Holzapfel, D. Music, M. Hans, S. Wolff-Goodrich, D. Holec, D. Bogdanovski, M. Arndt, A.O. Eriksson, K. Yalamanchili, D. Primetzhofer, C.H. Liebscher, J.M. Schneider: "Enhanced thermal stability of (Ti,Al)N coatings by oxygen incorporation". Acta Mater., 218, 117204 (2021). DOI: 10.1016/j.actamat.2021.117204
  68. G. Nayak, M.N. Popov, D. Holec: "Pressure- and temperature-dependent diffusion from first-principles: A case study of V and Ti in a TiN matrix". Surf. Coat. Technol., 422, 127491 (2021). DOI: 10.1016/j.surfcoat.2021.127491
  69. Z. Zhang, A. Ghasemi, N. Koutná, Z. Xu, T. Grünstäudl, K. Song, D. Holec, Y. He, P.H. Mayrhofer, M. Bartosik: "Correlating point defects with mechanical properties in nanocrystalline TiN thin films". Mater. Des., 207, 109844 (2021). DOI: 10.1016/j.matdes.2021.109844
  70. Z. Chen, Y. Zheng, L. Löfler, M. Bartosik, G. Nayak, O. Renk, D. Holec, P.H. Mayrhofer, Z. Zhang: "Atomic insights on intermixing of nanoscale nitride multilayer triggered by nanoindentation". Acta Mater., 214, 117004 (2021). DOI: 10.1016/j.actamat.2021.117004
  71. D. Holec, L. Löfler, G.A. Zickler, D. Vollath, F. Fischer: "Surface stress of gold nanoparticles revisited". Int. J. Solids Struct., 224, 111044 (2021). DOI: 10.1016/j.ijsolstr.2021.111044
  72. Y.W. Sun, D. Holec, D. Gehringer, O. Fenwick, D.J. Dunstan, C.J. Humphreys: "Erratum: Unexpected softness of bilayer graphene and softening of A-A stacked graphene layers [Phys. Rev. B 101, 125421 (2020)]". Phys. Rev. B Condens. Matter, 103(11), 119901 (2021). DOI: 10.1103/PhysRevB.103.119901
  73. A. Wagner, D. Holec, P.H. Mayrhofer, M. Bartosik: "Enhanced fracture toughness in ceramic superlattice thin films: On the role of coherency stresses and misfit dislocations". Materials and Design, 202 (2021). DOI: 10.1016/j.matdes.2021.109517
  74. Z. Chen, Y. Zheng, L. Löfler, M. Bartosik, H. Sheng, C. Gammer, D. Holec, Z. Zhang: "Real-time atomic-resolution observation of coherent twin boundary migration in CrN". Acta Mater., 208, 116732 (2021). DOI: 10.1016/j.actamat.2021.116732
  75. F.F. Klimashin, L. Lobmaier, N. Koutná, D. Holec, P.H. Mayrhofer: "The MoN–TaN system: Role of vacancies in phase stability and mechanical properties". Mater. Des., 202, 109568 (2021). DOI: 10.1016/j.matdes.2021.109568
  76. N. Koutná, A. Brenner, D. Holec, P.H. Mayrhofer: "High-throughput first-principles search for ceramic superlattices with improved ductility and fracture resistance". Acta Mater., 206, 116615 (2021). DOI: 10.1016/j.actamat.2020.116615
  77. J. Buchinger, A. Wagner, Z. Chen, Z.L. Zhang, D. Holec, P.H. Mayrhofer, M. Bartosik: "Fracture toughness trends of modulus-matched TiN/(Cr,Al)N thin film superlattices". Acta Mater., 202, 376–386 (2021). DOI: 10.1016/j.actamat.2020.10.068

    78. [2020]

  78. N. Abdoshahi, P. Spoerk-Erdely, M. Friák, S. Mayer, M. Šob, D. Holec: "Ab initio study of chemical disorder as an effective stabilizing mechanism of bcc-based TiAl+Mo". Phys. Rev. Materials, 4(10), 103604 (2020). DOI: 10.1103/PhysRevMaterials.4.103604
  79. R. Hahn, N. Koutná, T. Wójcik, A. Davydok, S. Kolozsvári, C. Krywka, D. Holec, M. Bartosik, P.H. Mayrhofer: "Mechanistic study of superlattice-enabled high toughness and hardness in MoN/TaN coatings". Communications Materials, 1(1), 62 (2020). DOI: 10.1038/s43246-020-00064-4
  80. F. Anğay, L. Löfler, F. Tetard, D. Eyidi, P. Djemia, D. Holec, G. Abadias: "Structure, stress, and mechanical properties of Mo-Al-N thin films deposited by dc reactive magnetron cosputtering: Role of point defects". J. Vac. Sci. Technol. A, 38(5), 053401 (2020). DOI: 10.1116/6.0000292
  81. J. Buchinger, L. Löfler, J. Ast, A. Wagner, Z. Chen, J. Michler, Z.L. Zhang, P.H. Mayrhofer, D. Holec, M. Bartosik: "Fracture properties of thin film TiN at elevated temperatures". Mater. Des., 194, 108885 (2020). DOI: 10.1016/j.matdes.2020.108885
  82. Z. Zhang, Z. Chen, D. Holec, C.H. Liebscher, N. Koutná, M. Bartosik, Y. Zheng, G. Dehm, P.H. Mayrhofer: "Mapping the mechanical properties in nitride coatings at the nanometer scale". Acta Mater., (2020). DOI: 10.1016/j.actamat.2020.04.024
  83. S. Mirzaei, M. Alishahi, P. Souček, J. Ženíšek, D. Holec, N. Koutná, V. Buršíková, M. Stupavská, L. Zábranský, F. Burmeister, B. Blug, Z. Czigány, K. Balázsi, R. Mikšová, P. Vašina: "The effect of chemical composition on the structure, chemistry and mechanical properties of magnetron sputtered W-B-C coatings: Modeling and experiments". Surf. Coat. Technol., 383, 125274 (2020). DOI: 10.1016/j.surfcoat.2019.125274
  84. D. Holec, P. Dumitraschkewitz, D. Vollath, F. Fischer: "Surface Energy of Au Nanoparticles Depending on Their Size and Shape". Nanomaterials (Basel), 10(3), 484 (2020). DOI: 10.3390/nano10030484
  85. Y.W. Sun, D. Holec, D. Gehringer, O. Fenwick, D.J. Dunstan, C.J. Humphreys: "Unexpected softness of bilayer graphene and softening of A-A stacked graphene layers". Phys. Rev. B Condens. Matter, 101(12), 125421 (2020). DOI: 10.1103/PhysRevB.101.125421
  86. D. Gehringer, T. Dengg, M.N. Popov, D. Holec: "Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study". C — Journal of Carbon Research, 6(1), 16 (2020). DOI: 10.3390/c6010016
  87. M.N. Popov, T. Dengg, D. Gehringer, D. Holec: "Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study". C — Journal of Carbon Research, 6(2), 20 (2020). DOI: 10.3390/c6020020
  88. J. Svoboda, D. Holec, M. Popov, G.A. Zickler, F.D. Fischer: "Modelling of short-range ordering kinetics in dilute multicomponent substitutional solid solutions". Philos. Mag., , 1–20 (2020). DOI: 10.1080/14786435.2020.1750097
  89. P. Ondračka, D. Nečas, M. Carette, S. Elisabeth, D. Holec, A. Granier, A. Goullet, L. Zajíčková, M. Richard-Plouet: "Unravelling local environments in mixed TiO2–SiO2 thin films by XPS and ab initio calculations". Appl. Surf. Sci., 510, 145056 (2020). DOI: 10.1016/j.apsusc.2019.145056
  90. M. Friák, D. Lago, N. Koutná, D. Holec, T. Rebok, M. Šob: "Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites". Comput. Phys. Commun., 247, 106863 (2020). DOI: 10.1016/j.cpc.2019.106863
  91. F. Guo, D. Holec, J. Wang, S. Li, Y. Du: "Impact of V, Hf and Si on oxidation processes in Ti–Al–N: Insights from ab initio molecular dynamics". Surf. Coat. Technol., 381, 125125 (2020). DOI: 10.1016/j.surfcoat.2019.125125
  92. N. Koutná, R. Hahn, J. Zálešák, M. Friák, M. Bartosik, J. Keckes, M. Šob, P.H. Mayrhofer, D. Holec: "Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study". Mater. Des., 186, 108211 (2020). DOI: 10.1016/j.matdes.2019.108211

    93. [2019]

  93. M. Friák, M. Golian, D. Holec, N. Koutná, M. Šob: "An Ab Initio Study of Magnetism in Disordered Fe-Al Alloys with Thermal Antiphase Boundaries". Nanomaterials (Basel), 10(1) (2019). DOI: 10.3390/nano10010044
  94. M. Zelený, M. Heczko, J. Janovec, D. Holec, L. Straka, O. Heczko: "The Effect of Local Arrangement of Excess Mn on Phase Stability in Ni–Mn–Ga Martensite: An Ab Initio Study". Shape Memory and Superelasticity, (2019). DOI: 10.1007/s40830-019-00247-0
  95. T. Glechner, R. Hahn, T. Wojcik, D. Holec, S. Kolozsvári, H. Zaid, S. Kodambaka, P.H. Mayrhofer, H. Riedl: "Assessment of ductile character in superhard Ta-C-N thin films". Acta Mater., 179, 17–25 (2019). DOI: 10.1016/j.actamat.2019.08.015
  96. I. Miháliková, M. Friák, N. Koutná, D. Holec, M. Šob: "An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases". Materials, 12(9) (2019). DOI: 10.3390/ma12091430
  97. J. Buchinger, N. Koutná, Z. Chen, Z. Zhang, P. Mayrhofer, D. Holec, M. Bartosik: "Toughness enhancement in TiN/WN superlattice thin films". Acta Mater., 172, 18–29 (2019). DOI: 10.1016/j.actamat.2019.04.028
  98. D. Holec, N. Abdoshahi, S. Mayer, H. Clemens: "Thermal Expansion and Other Thermodynamic Properties of α2-Ti3Al and γ-TiAl Intermetallic Phases from First Principles Methods". Materials, 12(8) (2019). DOI: 10.3390/ma12081292
  99. N. Koutná, P. Erdely, S. Zöhrer, R. Franz, Y. Du, S. Liu, P.H. Mayrhofer, D. Holec: "Experimental Chemistry and Structural Stability of AlNb3 Enabled by Antisite Defects Formation". Materials, 12(7), 1104 (2019). DOI: 10.3390/ma12071104
  100. N. Koutná, P. Řehák, Z. Chen, M. Bartosik, M. Fallmann, M. Černý, Z. Zhang, M. Friák, M. Šob, P.H. Mayrhofer, D. Holec: "Correlating structural and mechanical properties of AlN/TiN superlattice films". Scr. Mater., 165, 159–163 (2019). DOI: 10.1016/j.scriptamat.2019.02.021
  101. Z. Chen, D. Holec, M. Bartosik, P.H. Mayrhofer, Z. Zhang: "Crystallographic orientation dependent maximum layer thickness of cubic AlN in CrN/AlN multilayers". Acta Mater., 168, 190–202 (2019). DOI: 10.1016/j.actamat.2019.02.004
  102. F. Guo, J. Wang, Y. Du, D. Holec, P. Ou, H. Zhou, L. Chen, Y. Kong: "Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations". Appl. Surf. Sci., 470, 520–525 (2019). DOI: 10.1016/j.apsusc.2018.11.158

    103. [2018]

  103. M. Friák, M. Zelený, M. Všianská, D. Holec, M. Šob: "An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni3Si". Materials, 11(11), 2263 (2018). DOI: 10.3390/ma11112263
  104. I. Miháliková, M. Friák, Y. Jirásková, D. Holec, N. Koutná, M. Šob: "Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study". Nanomaterials (Basel), 8(12) (2018). DOI: 10.3390/nano8121059
  105. M. Friák, D. Holec, M. Šob: "Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies". Nanomaterials (Basel), 8(12) (2018). DOI: 10.3390/nano8121057
  106. M. Friák, P. Kroupa, D. Holec, M. Šob: "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". Nanomaterials (Basel), 8(12) (2018). DOI: 10.3390/nano8121049
  107. M. Friák, M. Zelený, M. Všianská, D. Holec, M. Šob: "An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni3Si". Materials, 11(11), 2263 (2018). DOI: 10.3390/ma11112263
  108. P. Šesták, M. Friák, D. Holec, M. Všianská, M. Šob: "Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study". Nanomaterials, 8(11) (2018). DOI: 10.3390/nano8110873
  109. P. Šesták, M. Friák, D. Holec, M. Všianská, M. Šob: "Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study". Nanomaterials, 8(11) (2018). DOI: 10.3390/nano8110873
  110. N. Ghafoor, I. Petrov, D. Holec, G. Greczynski, J. Palisaitis, P.O.A. Persson, L. Hultman, J. Birch: "Self-structuring in Zr1-xAlxN films as a function of composition and growth temperature". Sci. Rep., 8(1), 16327 (2018). DOI: 10.1038/s41598-018-34279-w
  111. R. Schnitzer, C. Hofer, S. Mayer, M. Panzenböck, D. Holec, H. Clemens: "Multi-Scale Microstructural Characterization". Pract. Metallogr., 55(9), 584–602 (2018). DOI: 10.3139/147.110531
  112. M. Friák, S. Oweisová, J. Pavlů, D. Holec, M. Šob: "An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs". Materials, 11(9), 1543 (2018). DOI: 10.3390/ma11091543
  113. D. Vollath, F. Fischer, D. Holec: "Surface energy of nanoparticles – influence of particle size and structure". Beilstein J. Nanotechnol., 9, 2265–2276 (2018). DOI: 10.3762/bjnano.9.211
  114. D. Holec, N. Kostoglou, C. Tampaxis, B. Babic, C. Mitterer, C. Rebholz: "Theory-guided metal-decoration of nanoporous carbon for hydrogen storage applications". Surf. Coat. Technol., 351, 42–49 (2018). DOI: 10.1016/j.surfcoat.2018.07.025
  115. V. Moraes, H. Riedl, C. Fuger, P. Polcik, H. Bolvardi, D. Holec, P.H. Mayrhofer: "Ab initio inspired design of ternary boride thin films". Sci. Rep., 8(1), 9288 (2018). DOI: 10.1038/s41598-018-27426-w
  116. Y.W. Sun, D. Holec, Y. Xu, D.J. Dunstan: "Graphite under compression: shift of layer breathing and shear modes frequencies with interlayer spacing". J. Phys. Commun., 2(4), 045004 (2018). DOI: 10.1088/2399-6528/aab5ea
  117. M. Friák, D. Holec, M. Šob: "An ab initio study of mechanical and dynamical stability of MoSi2". J. Alloys Compd., 746, 720–728 (2018). DOI: 10.1016/j.jallcom.2018.01.241
  118. H. Riedl, T. Glechner, T. Wojcik, N. Koutná, S. Kolozsvári, V. Paneta, D. Holec, D. Primetzhofer, P.H. Mayrhofer: "Influence of carbon deficiency on phase formation and thermal stability of super-hard TaCy thin films". Scr. Mater., 149, 150–154 (2018). DOI: 10.1016/j.scriptamat.2018.02.030
  119. T. Klein, D. Holec, H. Clemens, S. Mayer: "Pathways of phase transformation in β-phase-stabilized \sigma/γ-TiAl alloys subjected to two-step heat treatments". Scr. Mater., 149, 112 (2018). DOI: 10.1016/j.scriptamat.2018.02.009
  120. N. Koutná, D. Holec, M. Friák, P.H. Mayrhofer, M. Šob: "Stability and elasticity of metastable solid solutions and superlattices in the MoN–TaN system: First-principles calculations". Mater. Des., 144, 310–322 (2018). DOI: 10.1016/j.matdes.2018.02.033
  121. B. Bergk, U. Mühle, I. Povstugar, N. Koutná, D. Holec, H. Clemens, B. Kieback: "Non-equilibrium solid solution of molybdenum and sodium: Atomic scale experimental and first principles studies". Acta Mater., 144(Supplement C), 700–706 (2018). DOI: 10.1016/j.actamat.2017.11.006

    122. [2017]

  122. P. Dumitraschkewitz, H. Clemens, S. Mayer, D. Holec: "Impact of Alloying on Stacking Fault Energies in γ-TiAl". Appl. Sci., 7(11), 1193 (2017). DOI: 10.3390/app7111193
  123. M. Friák, M. Všianská, D. Holec, M. Šob: "Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al". IOP Conf. Ser.: Mater. Sci. Eng., 219(1), 012019 (2017). DOI: 10.1088/1757-899X/219/1/012019
  124. D. Vollath, D. Holec, F. Fischer: "Au55 , a stable glassy cluster: results of ab initio calculations". Beilstein J. Nanotechnol., 8, 2221–2229 (2017). DOI: 10.3762/bjnano.8.222
  125. K. Leitner (née Babinsky), P.J. Felfer, D. Holec, J. Cairney, W. Knabl, A. Lorich, H. Clemens, S. Primig: "On grain boundary segregation in molybdenum materials". Mater. Des., 135, 204–212 (2017). DOI: 10.1016/j.matdes.2017.09.019
  126. F. Pacher, P.H. Mayrhofer, D. Holec: "Vacancy-driven extended stability of cubic metastable Ta-Al-N and Nb-Al-N phases". Surf. Coat. Technol., 326, 37–44 (2017). DOI: 10.1016/j.surfcoat.2017.07.012
  127. P. Řehák, M. Černý, D. Holec: "Interface-induced electronic structure toughening of nitride superlattices". Surf. Coat. Technol., 325, 410–416 (2017). DOI: 10.1016/j.surfcoat.2017.06.065
  128. O. Schneeweiss, M. Friák, M. Dudová, D. Holec, M. Šob, D. Kriegner, V. Holý, P. Beran, E.P. George, J. Neugebauer, A. Dlouhý: "Magnetic properties of the CrMnFeCoNi high-entropy alloy". Phys. Rev. B Condens. Matter, 96(1), 014437 (2017). DOI: 10.1103/PhysRevB.96.014437
  129. Y.X. Xu, H. Riedl, D. Holec, L. Chen, Y. Du, P.H. Mayrhofer: "Thermal stability and oxidation resistance of sputtered TiAlCrN hard coatings". Surf. Coat. Technol., 324, 48–56 (2017). DOI: 10.1016/j.surfcoat.2017.05.053
  130. P. Ondračka, D. Holec, D. Nečas, E. Kedroňová, S. Elisabeth, A. Goullet, L. Zajíčková: "Optical properties of TixSi1-xO2 solid solutions". Phys. Rev. B Condens. Matter, 95(19), 195163 (2017). DOI: 10.1103/PhysRevB.95.195163
  131. M. Friák, M. Všianská, D. Holec, M. Zelený, M. Šob: "Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni3(Al,Si)". Sci. Technol. Adv. Mater., 18(1), 273–282 (2017). DOI: 10.1080/14686996.2017.1312519
  132. J. Zalesak, D. Holec, I. Matko, M. Petrenec, B. Sartory, N. Koutná, R. Daniel, R. Pitonak, J. Keckes: "Peculiarity of self-assembled cubic nanolamellae in the TiN/AlN system: Epitaxial self-stabilization by element deficiency/excess". Acta Mater., 131, 391–399 (2017).
  133. D. Holec, F. Fischer, D. Vollath: "Structure and surface energy of Au55 nanoparticles: An ab initio study". Comput. Mater. Sci., 134, 137–144 (2017).
  134. Z. Zhang, X. Gu, D. Holec, M. Bartosik, P.H. Mayrhofer, H.P. Duan: "Superlattice-induced oscillations of interplanar distances and strain effects in the CrN/AlN system". Phys. Rev. B Condens. Matter, 95(15), 155305 (2017). DOI: 10.1103/PhysRevB.95.155305
  135. S. Mayer, P. Erdely, F. Fischer, D. Holec, M. Kastenhuber, T. Klein, H. Clemens: "Intermetallic β-Solidifying γ-TiAl Based Alloys – From Fundamental Research to Application". Adv. Eng. Mater., 19(4), 1600735 (2017). DOI: 10.1002/adem.201600735
  136. T. Klein, M. Schachermayer, D. Holec, B. Rashkova, H. Clemens, S. Mayer: "Impact of Mo on the \omegao phase in β-solidifying TiAl alloys: An experimental and computational approach". Intermetallics, 85, 26–33 (2017). DOI: 10.1016/j.intermet.2017.01.011
  137. F. Wang, D. Holec, M. Odén, F. Mücklich, I.A. Abrikosov, F. Tasnádi: "Systematic ab initio investigation of the elastic modulus in quaternary transition metal nitride alloys and their coherent multilayers". Acta Mater., 127, 124–132 (2017). DOI: 10.1016/j.actamat.2017.01.017
  138. D. Holec, L. Zhou, H. Riedl, C.M. Koller, P.H. Mayrhofer, M. Friák, M. Šob, F. Körmann, J. Neugebauer, D. Music, M.A. Hartmann, F.D. Fischer: "Atomistic Modeling-Based Design of Novel Materials". Adv. Eng. Mater., 19(4), 1600688 (2017). DOI: 10.1002/adem.201600688
  139. H. Lasfargues, T. Glechner, C.M. Koller, V. Paneta, D. Primetzhofer, S. Kolozsvári, D. Holec, H. Riedl, P.H. Mayrhofer: "Non-reactively sputtered ultra-high temperature Hf-C and Ta-C coatings". Surf. Coat. Technol., 309, 436–444 (2017). DOI: 10.1016/j.surfcoat.2016.11.073
  140. M. Bartosik, D. Holec, D. Apel, M. Klaus, C. Genzel, J. Keckes, M. Arndt, P. Polcik, C.M. Koller, P.H. Mayrhofer: "Thermal expansion of Ti-Al-N and Cr-Al-N coatings". Scr. Mater., 127, 182–185 (2017). DOI: 10.1016/j.scriptamat.2016.09.022

    141. [2016]

  141. D. Holec, J. Paulitsch, P.H. Mayrhofer: "First Principles Study of Water-Based Self-Assembled Nanobearing Effect in CrN/TiN Multilayer Coatings". SSP, 258, 373–378 (2016). DOI: 10.4028/www.scientific.net/SSP.258.373
  142. F.F. Klimashin, N. Koutná, H. Euchner, D. Holec, P.H. Mayrhofer: "The impact of nitrogen content and vacancies on structure and mechanical properties of Mo–N thin films". J. Appl. Phys., 120(18), 185301 (2016). DOI: 10.1063/1.4966664
  143. P. Ondračka, D. Holec, D. Nečas, L. Zajíčková: "Accurate prediction of band gaps and optical properties of HfO2". J. Phys. D Appl. Phys., 49(39), 395301 (2016). DOI: 10.1088/0022-3727/49/39/395301
  144. N. Koutná, D. Holec, O. Svoboda, F.F. Klimashin, P.H. Mayrhofer: "Point defects stabilise cubic Mo-N and Ta-N". J. Phys. D Appl. Phys., 49(37), 375303 (2016). DOI: 10.1088/0022-3727/49/37/375303
  145. N. Schalk, T.J.F. Simonet Fotso, D. Holec, G. Jakopic, A. Fian, V.L. Terziyska, R. Daniel, C. Mitterer: "Influence of varying nitrogen partial pressures on microstructure, mechanical and optical properties of sputtered TiAlON coatings". Acta Mater., 119, 26–34 (2016). DOI: 10.1016/j.actamat.2016.08.007
  146. D. Holec, R.K. Reddy, T. Klein, H. Clemens: "Preferential site occupancy of alloying elements in TiAl-based phases". J. Appl. Phys., 119(20), 205104 (2016). DOI: 10.1063/1.4951009
  147. Q. Long, J. Wang, Y. Du, D. Holec, X. Nie, Z. Jin: "Predicting an alloying strategy for improving fracture toughness of C15 NbCr2 Laves phase: A first-principles study". Comput. Mater. Sci., 123, 59–64 (2016). DOI: 10.1016/j.commatsci.2016.06.009
  148. L. Zhou, F.F. Klimashin, D. Holec, P.H. Mayrhofer: "Structural and mechanical properties of nitrogen-deficient cubic Cr–Mo–N and Cr–W–N systems". Scr. Mater., 123, 34–37 (2016). DOI: 10.1016/j.scriptamat.2016.05.036
  149. T. Klein, B. Rashkova, D. Holec, H. Clemens, S. Mayer: "Silicon distribution and silicide precipitation during annealing in an advanced multi-phase γ-TiAl based alloy". Acta Mater., 110, 236–245 (2016). DOI: 10.1016/j.actamat.2016.03.050
  150. R. Hollerweger, L. Zhou, D. Holec, C.M. Koller, R. Rachbauer, P. Polcik, P.H. Mayrhofer: "Controlling microstructure, preferred orientation, and mechanical properties of Cr-Al-N by bombardment and alloying with Ta". J. Appl. Phys., 119(6), 065304 (2016). DOI: 10.1063/1.4941533
  151. C.M. Koller, N. Koutná, J. Ramm, S. Kolozsvári, J. Paulitsch, D. Holec, P.H. Mayrhofer: "First principles studies on the impact of point defects on the phase stability of (AlxCr1-x)2O3 solid solutions". AIP Adv., 6(2), 025002 (2016). DOI: 10.1063/1.4941573
  152. N. Schalk, T.J.F. Simonet Fotso, D. Holec, A. Fian, G. Jakopic, V.L. Terziyska, R. Daniel, C. Mitterer: "Microstructure, mechanical and optical properties of TiAlON coatings sputter-deposited with varying oxygen partial pressures". J. Phys. D Appl. Phys., 49(2), 025307 (2016). DOI: 10.1088/0022-3727/49/2/025307
  153. D. Lang, C. Pöhl, D. Holec, J. Schatte, E. Povoden-Karadeniz, W. Knabl, H. Clemens, S. Primig: "On the chemistry of the carbides in a molybdenum base Mo-Hf-C alloy produced by powder metallurgy". J. Alloys Compd., 654, 445–454 (2016). DOI: 10.1016/j.jallcom.2015.09.126

    154. [2015]

  154. A. Herz, M. Friák, D. Rossberg, M. Hentschel, F. Theska, D. Wang, D. Holec, M. Šob, O. Schneeweiss, P. Schaaf: "Facet-controlled phase separation in supersaturated Au-Ni nanoparticles upon shape equilibration". Appl. Phys. Lett., 107(7), 073109 (2015). DOI: 10.1063/1.4928627
  155. H. Riedl, J. Zálešák, M. Arndt, P. Polcik, D. Holec, P.H. Mayrhofer: "Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials". J. Appl. Phys., 118(12), 125306 (2015). DOI: 10.1063/1.4931665
  156. Y.W. Sun, D. Holec, D.J. Dunstan: "Graphite under uniaxial compression along the c axis: A parameter to relate out-of-plane strain to in-plane phonon frequency". Phys. Rev. B Condens. Matter, 92(9), 094108 (2015). DOI: 10.1103/PhysRevB.92.094108
  157. M. Friák, D. Tytko, D. Holec, P-P. Choi, P. Eisenlohr, D. Raabe, J. Neugebauer: "Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases". New J. Phys., 17(9), 093004 (2015). DOI: 10.1088/1367-2630/17/9/093004
  158. M. Bartosik, M. Todt, D. Holec, J. Todt, L. Zhou, H. Riedl, H.J. Böhm, F.G. Rammerstorfer, P.H. Mayrhofer: "Thermal expansion of rock-salt cubic AlN". Appl. Phys. Lett., 107(7), 071602 (2015). DOI: 10.1063/1.4928911
  159. P. Wan, Z. Zhang, D. Holec, R. Daniel, C. Mitterer, H. Duan: "Nitrogen atom shift and the structural change in chromium nitride". Acta Mater., 98, 119–127 (2015). DOI: 10.1016/j.actamat.2015.07.019
  160. D. Holec, D. Legut, L. Isaeva, P. Souvatzis, H. Clemens, S. Mayer: "Interplay between effect of Mo and chemical disorder on the stability of β/βo-TiAl phase". Intermetallics, 61, 85–90 (2015). DOI: 10.1016/j.intermet.2015.03.001
  161. R.A. Coppeta, D. Holec, H. Ceric, T. Grasser: "Evaluation of dislocation energy in thin films". Philos. Mag., 95(2), 186–209 (2015). DOI: 10.1080/14786435.2014.994573
  162. R. Hollerweger, D. Holec, J. Paulitsch, M. Bartosik, R. Daniel, R. Rachbauer, P. Polcik, J. Keckes, C. Krywka, H. Euchner, P.H. Mayrhofer: "Complementary ab initio and X-ray nanodiffraction studies of Ta2O5". Acta Mater., 83, 276–284 (2015). DOI: 10.1016/j.actamat.2014.10.006
  163. O. Jantschner, S.K. Field, D. Holec, A. Fian, D. Music, J.M. Schneider, K. Zorn, C. Mitterer: "Origin of temperature-induced low friction of sputtered Si-containing amorphous carbon coatings". Acta Mater., 82, 437–446 (2015). DOI: 10.1016/j.actamat.2014.09.030

    164. [2014]

  164. M. Todt, F. Toth, M.A. Hartmann, D. Holec, M.J. Cordill, F.D. Fischer, F.G. Rammerstorfer: "Computational Simulation of lnstability Phenomena in Nanoparticles and Nanofilms". Comp. Tech. Rev., 10, 89–119 (2014). DOI: 10.4203/ctr.10.4
  165. L. Zhou, F. Körmann, D. Holec, M. Bartosik, B. Grabowski, J. Neugebauer, P.H. Mayrhofer: "Structural stability and thermodynamics of CrN magnetic phases from \textitab initio calculations and experiment". Phys. Rev. B Condens. Matter, 90(18), 184102 (2014). DOI: 10.1103/PhysRevB.90.184102
  166. D. Holec, F. Tasnádi, P. Wagner, M. Friák, J. Neugebauer, P.H. Mayrhofer, J. Keckes: "Macroscopic elastic properties of textured ZrN–AlN polycrystalline aggregates: From \textitab initio calculations to grain-scale interactions". Phys. Rev. B Condens. Matter, 90(18), 184106 (2014). DOI: 10.1103/PhysRevB.90.184106
  167. A. Riedl, R. Daniel, J. Todt, M. Stefenelli, D. Holec, B. Sartory, C. Krywka, M. Müller, C. Mitterer, J. Keckes: "A combinatorial X-ray sub-micron diffraction study of microstructure, residual stress and phase stability in TiAlN coatings". Surf. Coat. Technol., 257, 108–113 (2014). DOI: 10.1016/j.surfcoat.2014.03.045
  168. A.O. Monteiro, P.M.F.J. Costa, P.B. Cachim, D. Holec: "Buckling of ZnS-filled single-walled carbon nanotubes – The influence of aspect ratio". Carbon, 79, 529–537 (2014). DOI: 10.1016/j.carbon.2014.08.011
  169. V. Chawla, D. Holec, P.H. Mayrhofer: "The effect of interlayer composition and thickness on the stabilization of cubic AlN in AlN/Ti–Al–N superlattices". Thin Solid Films, 565, 94–100 (2014). DOI: 10.1016/j.tsf.2014.06.051
  170. G. Ressel, P. Parz, A. Fian, D. Holec, S. Primig, W. Puff, H. Leitner, H. Clemens: "On the Behavior of Yttria/Yttrium during Mechanical Alloying of a Fe–Y2O3 Model Alloy System". AMRO, 922, 598–603 (2014). DOI: 10.4028/www.scientific.net/AMR.922.598
  171. P.H. Mayrhofer, D. Sonnleitner, M. Bartosik, D. Holec: "Structural and mechanical evolution of reactively and non-reactively sputtered Zr–Al–N thin films during annealing". Surf. Coat. Technol., 244, 52–56 (2014). DOI: 10.1016/j.surfcoat.2014.01.049
  172. D. Holec, M. Friák, A. Dlouhý, J. Neugebauer: "Ab initio study of point defects in NiTi-based alloys". Phys. Rev. B Condens. Matter, 89, 014110 (2014). DOI: 10.1103/PhysRevB.89.014110
  173. G. Ressel, D. Holec, A. Fian, F. Mendez-Martin, H. Leitner: "Atomistic insights into milling mechanisms in an Fe–Y2O3 model alloy". Appl. Phys. A: Mater. Sci. Process., 115(3), 851–858 (2014). DOI: 10.1007/s00339-013-7877-y

    174. [2013]

  174. H. Riedl, D. Holec, R. Rachbauer, P. Polcik, R. Hollerweger, J. Paulitsch, P.H. Mayrhofer: "Phase stability, mechanical properties and thermal stability of Y alloyed Ti-Al-N coatings". Surf. Coat. Technol., 235, 174–180 (2013). DOI: 10.1016/j.surfcoat.2013.07.030
  175. Y. Sun, D. Dunstan, M. Hartmann, D. Holec: "Nanomechanics of Carbon Nanotubes". Pammatone, 13(1), 7–10 (2013). DOI: 10.1002/pamm.201310003
  176. S. Zhang, W.Y. Fu, D. Holec, C.J. Humphreys, M.A. Moram: "Elastic constants and critical thicknesses of ScGaN and ScAlN". J. Appl. Phys., 114(24), 243516 (2013). DOI: 10.1063/1.4848036
  177. S. Zhang, D. Holec, W. Fu, C.J. Humphreys, M.A. Moram: "Tunable optoelectronic and ferroelectric properties in Sc-based III-nitrides". J. Appl. Phys., 114(13), 133510 (2013). DOI: 10.1063/1.4824179
  178. V. Chawla, D. Holec, P.H. Mayrhofer: "Stabilization criteria for cubic AlN in TiN/AlN and CrN/AlN bi-layer systems". J. Phys. D Appl. Phys., 46(4), 045305 (2013). DOI: 10.1088/0022-3727/46/4/045305
  179. R. Hollerweger, D. Holec, J. Paulitsch, R. Rachbauer, P. Polcik, P.H. Mayrhofer: "Magnetic field strength influence on the reactive magnetron sputter deposition of Ta2O5". J. Phys. D Appl. Phys., 46(33), 335203 (2013). DOI: 10.1088/0022-3727/46/33/335203
  180. L. Zhou, D. Holec, P.H. Mayrhofer: "First-principles study of elastic properties of cubic Cr1-xAlxN alloys". J. Appl. Phys., 113, 043511 (2013). DOI: 10.1063/1.4789378
  181. D. Holec, L. Zhou, R. Rachbauer, P.H. Mayrhofer: "Alloying-related trends from first principles: An application to the Ti–Al–X–N system". J. Appl. Phys., 113(11), 113510 (2013). DOI: 10.1063/1.4795590
  182. L. Zhou, D. Holec, P.H. Mayrhofer: "Ab initio study of the alloying effect of transition metals on structure, stability and ductility of CrN". J. Phys. D Appl. Phys., 46(36), 365301 (2013). DOI: 10.1088/0022-3727/46/36/365301

    183. [2012]

  183. D. Holec, M. Friák, J. Neugebauer, P.H. Mayrhofer: "Trends in the elastic response of binary early transition metal nitrides". Phys. Rev. B Condens. Matter, 85(6), 064101 (2012). DOI: 10.1103/PhysRevB.85.064101
  184. M. Friák, W. Counts, D. Ma, B. Sander, D. Holec, D. Raabe, J. Neugebauer: "Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties". Materials, 5(12), 1853–1872 (2012). DOI: 10.3390/ma5101853
  185. D. Holec, P.H. Mayrhofer: "Surface energies of AlN allotropes from first principles". Scr. Mater., 67, 760–762 (2012). DOI: 10.1016/j.scriptamat.2012.07.027
  186. V. Chawla, D. Holec, P.H. Mayrhofer: "Interfacial coherency stress distribution in TiN/AlN bilayer and multilayer films studied by FEM analysis". Comput. Mater. Sci., 55, 211–216 (2012). DOI: 10.1016/j.commatsci.2011.11.024
  187. R. Rachbauer, D. Holec, P.H. Mayrhofer: "Increased thermal stability of Ti–Al–N thin films by Ta alloying". Surf. Coat. Technol., 211, 98–103 (2012). DOI: 10.1016/j.surfcoat.2011.07.009
  188. A. Dick, B. Grabowski, T. Hickel, F. Liot, D. Holec, A. Schlieter, U. Ku, J. Eckert, Z. Ebrahimi, H. Emmerich, J. Neugebauer, L-F. Zhu, M. Friák, U. Kühn: "First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys". Acta Mater., 60(4), 1594–1602 (2012). DOI: 10.1016/j.actamat.2011.11.046
  189. R. Rachbauer, A. Blutmager, D. Holec, P.H. Mayrhofer: "Effect of Hf on structure and age hardening of Ti–Al–N thin film". Surf. Coat. Technol., 206(10), 2667–2672 (2012). DOI: 10.1016/j.surfcoat.2011.11.020