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

被引：40

作者：

Entel, P ^{[1
]}

Meyer, R ^{[1
]}

Kadau, K ^{[1
]}

Herper, HC ^{[1
]}

Hoffmann, E ^{[1
]}

机构：

[1] Univ Duisburg Gesamthsch, D-47048 Duisburg, Germany

来源：

EUROPEAN PHYSICAL JOURNAL B | 1998年 / 5卷 / 03期

关键词：

D O I：

10.1007/s100510050457

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

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.

引用

页码：379 / 388

页数：10