Interatomic potentials for alloys: Fitting concentration dependent properties

被引：21

作者：

Bonny, G. ^{[1
,2
]}

Pasianot, R. C. ^{[3
]}

Malerba, L. ^{[1
]}

机构：

[1] CEN SCK, Nucl Mat Sci Inst, B-2400 Mol, Belgium

[2] Univ Ghent, Ctr Mol Modeling, B-9000 Ghent, Belgium

[3] CNEA, CAC, Dept Mat, RA-1650 Buenos Aires, DF, Argentina

来源：

PHILOSOPHICAL MAGAZINE | 2009年 / 89卷 / 08期

基金：

欧盟第七框架计划;

关键词：

interatomic potential; embedded atom method; Finnis-Sinclair; two-band model; concentration dependent model; disordered systems;

D O I：

10.1080/14786430902720994

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A detailed analysis of the embedded atom method and Finnis-Sinclair formalisms is performed, showing their limitations to fit concentration dependent properties of alloys. Two empirical extensions of the former methods, so-called two-band model and concentration dependent model, are analysed in depth, and their heuristic equivalence is shown. An algorithm is proposed for the two-band model, capable of fitting concentration dependent properties of the alloy, such as mixing enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system, deriving two interatomic potentials that closely reproduce Fe-Cr's complex mixing enthalpy.

引用

页码：711 / 725

页数：15

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