First-principles study of structural, elastic and electronic properties of ZrIr alloy

B S Chen,Y Z Li, X Y Guan,C X Wang, Zhi Yu Gao

Computational Materials Science（2015）

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摘要

•The ZrIr phase is the most stable in our five structures of ZrIr alloy.•Calculated elastic constants indicate that FeB, CrB and ZrIr phases are mechanical stable.•The stronger Zr d-Ir d hybridization results in phase stability of ZrIr structure.

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关键词

Elastic properties,First-principles calculations,Phase stability,Electronic structure

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