Ab initio statistical mechanics for alloy phase diagrams and ordering phenomena including the effect of vacancies -: art. no. 012104

被引：32

作者：

Lechermann, F ^{[1
]}

Fähnle, M ^{[1
]}

机构：

[1] Max Planck Inst Met Res, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.63.012104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effect of vacancies on the phase diagram and the order-disorder transition of a binary allow is studied within the framework of a ab initio statistical mechanics. It is shown that for systems with structural vacancies the phase diagrams are substantially modified by the vacancies, both qualitatively (appearance of new vacancy-ordered phases) and quantitatively (stabilization of phases for a wider composition range, decrease of transition temperatures). The interplay of vacancies and antistructure atoms for the order-disorder transition is elucidated.

引用

页数：4

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