204 citations · 1.3k across the 31 of their papers we have counts for
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Preferential site occupancy of alloying elements in TiAl-based phases
David Holec, Rajeev K. Reddy, Thomas Klein +1
First principles calculations are used to study the preferential occupation of ternary alloying additions into the binary Ti-Al phases, namely -TiAl, -TiAl, $β_{\mathrm…
Accurate prediction of band gaps and optical properties of HfO
Pavel Ondračka, David Holec, David Nečas +1
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave meth…
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…
Graphite under uniaxial compression along c-axis: a new parameter relates out-of-plane strain to in-plane phonon frequency
Y. W. Sun, D. Holec, D. J. Dunstan
Stacking graphene sheets forms graphite. Two in-plane vibrational modes of graphite, E1u and E2g(2), are derived from graphene E2g mode, the shifts of which under compression are a…