Development of a semiempirical n-body noncentral potential for Fe-Al alloys

被引：53

作者：

Besson, R ^{[1
]}

Morillo, J ^{[1
]}

机构：

[1] ECOLE MINES ST ETIENNE, CTR SCI MAT & STRUCT, URA CNRS 1884, F-42100 ST ETIENNE 9, FRANCE

来源：

PHYSICAL REVIEW B | 1997年 / 55卷 / 01期

关键词：

EMBEDDED-ATOM-METHOD; IRON-ALUMINUM-ALLOYS; BCC TRANSITION-METALS; DENSITY-OF-STATES; INTERATOMIC POTENTIALS; B2; STRUCTURE; ORDER; SILICON; MODEL; FCC;

D O I：

10.1103/PhysRevB.55.193

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A semiempirical embedded-atom method potential including a noncentral additive term is derived for FexAl1-x (x greater than or equal to 0.5) systems and extensively tested on bulk and defect T = 0 K properties as well as temperature-dependent properties. Although particular attention is given to the stoichiometric ordered B2 compound, this potential also leads to a realistic description of the D0(3) ordered phase. It constitutes a model appropriate to the calculation of the properties of extended defects in Fe-Al alloys.

引用

页码：193 / 204

页数：12

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