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arXiv · 1507.05395

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

Slava Bannikov·Igor. R. Shein·Dmitry V. Suetin
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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.

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Slava Bannikov, Igor. R. Shein, Dmitry V. Suetin. 2015-07-20. Structural, elastic and electronic properties of Ir-based carbides-antiperovskites Ir3MC (M = Ti, Zr, Nb and Ta) as predicted from first-principles calculations. https://doi.org/10.1016/j.cocom.2017.05.003

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