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

被引：89

作者：

Jiang, Chao ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Struct Property Relat Grp MST 8, Los Alamos, NM 87545 USA

来源：

SCRIPTA MATERIALIA | 2008年 / 59卷 / 10期

关键词：

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

D O I：

10.1016/j.scriptamat.2008.07.021

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

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.

引用

页码：1075 / 1078

页数：4

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