Structural, elastic and electronic properties of Ir-based carbides-antiperovskites Ir3MC (M = Ti, Zr, Nb and Ta) as predicted from first-principles calculations

Abstract

Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir3MC (M=Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated for a first time. Their elastic constants, bulk, shear and Young`s moduli, compressibility, Poisson`s ratio, Debye temperature have been evaluated, and their stability, character of elastic anisotropy, brittle / ductile behavior, as well as electronic structure have been explored in comparison with binary carbides MC having NaCl-type structure. Authors hope that the presented results will be useful for future synthesis of these phases, as well as for extending the knowledge about the group of antiperovskite-type promising materials.