Atomistic modeling of diffusion in aluminum

被引：12

作者：

Grabowski, S ^{[1
]}

Kadau, K ^{[1
]}

Entel, P ^{[1
]}

机构：

[1] Gerhard Mercator Univ Duisburg, D-47048 Duisburg, Germany

来源：

PHASE TRANSITIONS | 2002年 / 75卷 / 1-2期

关键词：

self-diffusion; vacancy migration; molecular-dynamics simulation;

D O I：

10.1080/01411590290023157

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

We present molecular-dynamics simulations of self-diffusion in Al. In order to facilitate the description of elastic and vibrational properties as well as vacancy migration, an embedded-atom method potential was used in the simulations. This potential was specifically designed to reproduce the T = 0 K equation of state of Al obtained by ab initio total-energy calculations. We show that the temperature dependent self-diffusion coefficient obeys an Arrhenius law and that the resulting dynamical migration energy is slightly larger than the static migration energy obtained by using classical rate theory.

引用

页码：265 / 272

页数：8

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