A modified embedded atom method interatomic potential for silicon

被引：91

作者：

Lee, Byeong-Joo ^{[1
]}

机构：

[1] Pohang Univ Sci & Technol, Dept Mat Sci & Engn, Pohang 790784, South Korea

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2007年 / 31卷 / 01期

关键词：

semi-empirical interatomic potential; modified embedded atom method; silicon;

D O I：

10.1016/j.calphad.2006.10.002

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

A semi-empirical interatomic potential for silicon has been developed, based on the modified embedded atom method formalism. This potential describes elastic, structural, point defect, surface, thermal (except melting point), and cluster properties as satisfactorily as any other empirical potential ever developed. When compared to the previously developed MEAM Si potential [M.I. Baskes, J.S. Nelson, A.F. Wright, Phys. Rev. B 40 (1989) 6085], for example, improvements were made in the description of surface relaxations, thermal expansion, and amorphous structure. This potential has the same formalism as already developed MEAM potentials for bcc, fcc, and hcp elements, and can be easily extended to describe various metal-silicon multi-component systems. (c) 2006 Elsevier Ltd. All rights reserved.

引用

页码：95 / 104

页数：10

共 55 条

[1]

[Anonymous], THESIS U EDINBURGH

[2] COMPARATIVE-STUDY OF SILICON EMPIRICAL INTERATOMIC POTENTIALS [J].