Improved interatomic potential for stressed Si, O mixed systems

被引：51

作者：

Watanabe, T ^{[1
]}

Yamasaki, D

Tatsumura, K

Ohdomari, I

机构：

[1] Waseda Univ, Sch Sci & Engn, Tokyo, Japan

[2] Waseda Univ, Kagami Mem Lab Mat Sci, Tokyo, Japan

[3] Japan Sci & Technol Agcy, PRESTO, Kawaguchi Shi, Saitama 3320012, Japan

来源：

APPLIED SURFACE SCIENCE | 2004年 / 234卷 / 1-4期

关键词：

SiO2; film; three-body term; steric hindrance;

D O I：

10.1016/j.apsusc.2004.05.035

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We propose an improved formula of a previous interatomic potential for Si, O mixed systems. The new potential is designed so as to more accurately reproduce the structural property of compressively strained SiO2 structures, by reducing unnatural steric hindrance caused by a long-range part of a three-body term. As the results of the improvement, (1) compressive stress in SiO2 film, which was highly overestimated to be 13 GPa by the earlier potential, is reduced to 2.7 GPa, and (2) a spurious peak in Si-O pair correlation function of SiO2 film disappeared. A limitation of the conventional interatomic potentials and its solution are also discussed. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：207 / 213

页数：7

共 16 条

[1] Validity of the bond-energy picture for the energetics at Si-SiO2 interfaces [J].