Modeling of the site preference in ternary B2-ordered Ni-Al-Fe alloys

被引：36

作者：

Bozzolo, GH

Khalil, J

Noebe, RD

机构：

[1] NASA Glenn Res Ctr, Cleveland, OH 44135 USA

[2] Ohio Aerosp Inst, Cleveland, OH 44142 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2002年 / 24卷 / 04期

基金：

美国国家航空航天局;

关键词：

nickel; aluminum; iron; defect structure; computational methods;

D O I：

10.1016/S0927-0256(02)00153-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The underlying equilibrium structure, site substitution behavior, and lattice parameter of ternary Ni-Fe-Al alloys are determined via Monte Carlo-Metropolis computer simulations and analytical calculations using the BFS method for alloys for the energetics. As a result of the theoretical calculations presented, a simple approach based on the energetics of small atomic clusters is introduced to explain the observed site preference schemes. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：457 / 480

页数：24

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