First-principles study of Co3(Al,W) alloys using special quasi-random structures

SCRIPTA MATERIALIA

卷:59

Article

Jiang, Chao

关键词: Phase stability;    Elastic behaviour;    Intermetallic compounds;    First-principle electron theory;   

DOI  :  10.1016/j.scriptamat.2008.07.021

来源: Elsevier

【 摘 要 】

We have developed 32-atom special quasi-random structures (SQSs) to model the substitutionally random pseudo-binary A(3)(B0.5C0.5) alloys in L1(2), D0(19), and D0(3) crystal structures, respectively. First-principles SQS calculations are performed to examine the phase stability of the recently identified L1(2)-Co3Al0.5W0.5 compound in the Co-Al-W ternary system. By computing total energy as a function of applied strain, the single-crystal elastic constants of L1(2)-Co3Al0.5W0.5 are also predicted and our results show excellent agreement with recent experimental measurements. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

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