Use of effective potentials to simulate self-diffusion in silica

被引：0

作者：

Lagraa, A ^{[1
]}

Capron, N ^{[1
]}

Carniato, S ^{[1
]}

Boureau, G ^{[1
]}

机构：

[1] Univ Paris 06, UMR 7614, Lab Chim Phys Mat & Rayonnement, F-75231 Paris 05, France

来源：

RADIATION EFFECTS AND DEFECTS IN SOLIDS | 1999年 / 151卷 / 1-4期

关键词：

simulation; self diffusion; effective potentials; silica;

D O I：

10.1080/10420159908245960

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

Using recent ab initio studies, we define the criteria which should have to be met by effective potentials to be of some help in the study of self-diffusion of oxygen (energy, partial molar volume and relaxation). Unfortunately, generally the effective potentials are not able to provide a good representation of defective solids. Some changes have been proposed to make them of some help.

引用

页码：229 / 233

页数：5

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