Molecular-dynamics study of self-diffusion in Na: Validity of transition-state theory

被引：4

作者：

Schott, V

Fahnle, M

Seeger, A

机构：

[1] Max-Planck-Institut für Metallforschung, Heisenbergstrasse 1

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.56.7771

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A molecular-dynamics study of self-diffusion in Na is performed based on volume-dependent pair potentials constructed from second-order pseudopotential perturbation theory. It is shown that the migration energy of monovacancies as deduced from mean-square displacements agrees well with the migration energy predicted by the transition-state theory. The contributions of thermally excited Frenkel pairs to self-diffusion and specific heat at high temperatures is estimated.

引用

页码：7771 / 7774

页数：4

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