103 citations · 123 across the 5 of their papers we have counts for
6 papers · 1 filter
-guided X-ray photoelectron spectroscopy quantification of Ti vacancies in TiON thin films
Pavel Ondračka, Marcus Hans, Damian M. Holzapfel +3
calculations were employed to investigate the effect of oxygen concentration dependent Ti vacancies formation on the core electron binding energy shifts in cub…
Enhanced fracture toughness in ceramic superlattice thin films: on the role of coherency stresses and misfit dislocations
Antonia Wagner, David Holec, Paul Heinz Mayrhofer +1
Superlattice (SL) thin films composed of refractory ceramics unite extremely high hardness and enhanced fracture toughness; a material combination often being mutually exclusive. W…
Disruption of the bonding by the compression of the -electronic orbitals of graphene at various stacking orders
Yiwei Sun, David Holec, Dominik Nöger +2
We investigate the behaviour of the -electrons under compression and the effect of the stacking order of graphene layers. First we find that electrons can hardly be squeezed thr…
Vacancy-driven extended stability of cubic metastable Ta-Al-N and Nb-Al-N phases
Ferdinand Pacher, Paul H. Mayrhofer, David Holec
Quantum mechanical calculations had been previously applied to predict phase stability in many ternary and multinary nitride systems. While the predictions were very accurate for t…
Structural and mechanical properties of nitrogen-deficient cubic Cr-Mo-N and Cr-W-N systems
Liangcai Zhou, Fedor Klimashin, David Holec +1
The tendency for nitrogen deficiency in cubic Cr-Mo-N and Cr-W-N solid solutions is predicted by a comprehensive evaluation of the lattice spacing, mixing thermodynamics, and elast…
Surface energies of AlN allotropes from first principles
David Holec, Paul H. Mayrhofer
In this Letter we present first principle calculation of surface energies of rock-salt (B1), zinc-blende (B3), and wurtzite (B4) AlN allotropes. Out of several low-index facets, th…