Energies of defects in ordered alloys: Dislocation core energies in NiAl

被引：15
|
作者：
Schroll, R
Finnis, MW
Gumbsch, P [1 ]
机构：
[1] Max Planck Inst Met Forsch, Stuttgart, Germany
[2] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland
来源：
ACTA MATERIALIA | 1998年 / 46卷 / 03期
关键词：
D O I：
10.1016/S1359-6454(97)00304-2
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a new method for the calculation of the excess energies of line and planar defects in ordered alloys, which reconciles the macroscopic thermodynamic concept of a Gibbsian excess energy with the results of total energy calculations on the atomic scale. The method is applied here to the calculation of dislocation line energies in NiAl using an embedded atom model. On the basis of our results we discuss the energetics of various dislocation dissociation reactions. (C) 1997 Acta Metallurgica Inc.
引用
收藏
页码：919 / 926
页数：8
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