Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations

被引：0
|
作者：
P. Entel
R. Meyer
K. Kadau
H.C. Herper
E. Hoffmann
机构：
[1] Theoretische Tieftemperaturphysik,
[2] Gerhard-Mercator-Universität Duisburg,undefined
[3] 47048 Duisburg,undefined
[4] Germany,undefined
来源：
The European Physical Journal B - Condensed Matter and Complex Systems | 1998年 / 5卷
关键词：
PACS. 75.50.Bb Fe and its alloys - 81.30.Kf Martensitic transformations - 02.70.Ns Molecular dynamics and particle methods;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe1-xNix. While first-principles calculations allow to identify those structures having the lower total energy, molecular-dynamics simulations can be used to trace out the dependence of the transformation on temperature, composition, concentration of defects etc. We have used the method of the semi-empiric embedded-atom potential in the molecular-dynamics simulations which yields remarkable good results for the structural changes.
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页码：379 / 388
页数：9
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