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

摘要

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