Atomic and electronic structure of high-energy grain boundaries in silicon and carbon

被引：16

作者：

Cleri, F

机构：

[1] ENEA, Ctr Ric Casaccia, Div Mat Avanzati, I-00100 Rome, AD, Italy

[2] INFM, Unita Ric Roma 1, I-00185 Rome, Italy

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2001年 / 20卷 / 3-4期

关键词：

D O I：

10.1016/S0927-0256(00)00194-4

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the structure and electronic properties of a few high-energy twist grain boundaries, the (0 0 1) phi = 53.1 degrees, or Sigma5, and the (0 0 1) phi = 43.6 degrees, or Sigma 29, in the covalently bonded systems Si and C by means of tight-binding molecular dynamics. We describe the parallelization of the code and the main results obtained for the structural and electronic properties of the grain boundaries. The role of structural disorder in silicon is compared to the chemical (bonding) disorder in carbon. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：351 / 362

页数：12

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