Structural, elastic and electronic properties of Ir-based carbides-antiperovskites Ir3MC (M = Ti, Zr, Nb and Ta) as predicted from first-principles calculations
2017
Abstract Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir 3 M C ( M = Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated. 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 M C 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.
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