Lattice relaxation at vacancy aggregates in diamond

被引：13

作者：

Li, LH

Lowther, JE

机构：

[1] Department of Physics, University of the Witwatersrand, Johannesburg

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.53.11277

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Lattice relaxation about a vacancy and small vacancy aggregates is modeled using a damped molecular dynamics procedure, the lattice potential taking Stillinger-Weber form. Relaxation about a single vacancy is found to be relatively small and this is used as a quantitative measure of the extent of relaxation characterizing various vacancy aggregates. Relaxation is important in deciding the preferential orientation of vacancy aggregates in the crystal, with aggregation involving vacancies on near neighbor lattice sites being less favored. The formation energies deduced for vacancy aggregation start at similar to 30 eV.

引用

页码：11277 / 11280

页数：4

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