Advanced Study Group Ab Initio Based Modelling (ABM)
Trends in the elastic response of binary early transition metal nitrides
D. Holec, M. Friák, J. Neugebauer, P.H. Mayrhofer.
Physical Review B, 85, 064101, (2012)
Motivated by an increasing demand for coherent data that can be used for selecting materials with properties tailored for specific application requirements, we studied elastic response of nine binary early transition metal nitrides (ScN, TiN, VN, YN, ZrN, NbN, LaN, HfN, and TaN) and AlN. In particular, single-crystal elastic constants, Young's modulus in different crystallographic directions, polycrystalline values of shear and Young's moduli, and the elastic anisotropy factor were calculated. Additionally, we provide estimates of the third order elastic constants for the ten binary nitrides.
Keyword(s): TI-AL-N; mechanical-properties; single-crystal; ab-initio; phase-stability; thin-films; 1st-principles calculations; molecular-dynamics; thermal-properties; hard coatings