120 citations · 307 across the 6 of their papers we have counts for
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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…
Impact of point defects on the electronic structure of paramagnetic CrN
David Holec, Liangcai Zhou, Zaoli Zhang +1
This paper presents first principles calculations of paramagnetic cubic CrN with the aim to provide deeper insight into recently published transmission electron microscopy-base…
Structural stability and thermodynamics of CrN magnetic phases from ab initio and experiment
Liangcai Zhou, David Holec, Matthias Bartosik +4
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated usi…
Ab initio study of the alloying effect of transition metals on structure, stability and ductility of CrN
Liangcai Zhou, David Holec, Paul. H. Mayrhofer
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in th…
Alloying-related trends from first principles: An application to the Ti--Al--X--N system
David Holec, Liangcai Zhou, Richard Rachbauer +1
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding…
First-principles study of elastic properties of Cr-Al-N
Liangcai Zhou, David Holec, Paul H. Mayrhofer
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional T…