ReaxFF molecular dynamics study on oxidation behavior of 3C-SiC:Polar face effects

被引：1

作者：

孙瑜 ^{[1
]}

刘轶军 ^{[1
,2
]}

徐绯 ^{[1
]}

机构：

[1] Institute for Computational Mechanics and Its Applications,Northwestern Polytechnical University

[2] Mechanical Engineering,University of Cincinnati

来源：

Chinese Physics B | 2015年 / 24卷 / 09期

基金：

中国国家自然科学基金;

关键词：

molecular dynamics; Reax FF field; 3C-SiC; oxidation;

D O I：

暂无

中图分类号：

O561 [分子物理学];

学科分类号：

070203 ; 1406 ;

摘要：

The oxidation of nanoscale 3C-SiC involving four polar faces(C(100), Si(100), C(111), and Si(111)) is studied by means of a reactive force field molecular dynamics(Reax FF MD) simulation. It is shown that the consistency of 3C-SiC structure is broken over 2000 K and the low-density carbon chains are formed within SiC slab. By analyzing the oxygen concentration and fitting to rate theory, activation barriers for C(100), Si(100), C(111), and Si(111) are found to be 30.1,35.6, 29.9, and 33.4 k J·mol-1. These results reflect lower oxidative stability of C-terminated face, especially along [111] direction. Compared with hexagonal polytypes of SiC, cubic phase may be more energy-favorable to be oxidized under high temperature, indicating polytype effect on SiC oxidation behavior.

引用

页码：385 / 390

页数：6

共 12 条

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