您的位置:首页  > 论文页面

Si端面β-SiC(001)表面原子结构随温度变化的分子动力学模拟

发表时间:2014-08-15  浏览量:1443  下载量:423
全部作者: 马梨,赵耀林,贺朝会,张鹏,臧航,郭达禧,席建琦,李涛,曹星庆
作者单位: 西安交通大学能源与动力工程学院
摘 要: 采用Tersoff/ZBL势对不同温度下Si端面β-SiC(001)表面的原子结构进行分子动力学(molecular dynamics, MD)模拟研究。结果表明:各温度下Si端面β-SiC(001)表面的亚稳定结构中硅二聚体占比例最大;随温度增加,Si端面β-SiC(001)表面会出现硅三聚体,且其数目随温度发生非直线变化;在2 200 K时,表面原子中出现碳硅三键结构;在温度高于100 K时,硅二聚体的数目与硅三聚体的数目存在n3≈|n2-0.5|(n2为硅二聚体的原子密度,n3为硅三聚体的原子密度)的关系。研究有助于深入了解不同温度下Si端面的β-SiC(001)表面亚稳定结构。
关 键 词: 凝聚态物理学;表面;硅二聚体;硅三聚体;分子动力学
Title: Molecular dynamics study of Si-terminated β-SiC(001) surface atomic structure changed with temperature
Author: MA Li, ZHAO Yaolin, HE Chaohui, ZHANG Peng, ZANG Hang, GUO Daxi, XI Jianqi, LI Tao, CAO Xingqing
Organization: School of Energy and Power Engineering, Xi’an Jiaotong University
Abstract: Molecular dynamics (MD) simulations with Tersoff/ZBL potential have been performed to determine the surface atomic configurations for Si-terminated β-SiC(001) at different temperatures. Our results indicate that the Si-dimer is the major portion of the metastable configuration of Si-terminated β-SiC(001) at different temperatures and as the increases of temperature. Some Si-trimers are observed on the surface, which their number has a non-linear variation with temperature. In addition, there are many Si-C-tribonds on Si-terminated β-SiC(001) at T=2 200 K and a special kind of relationship at T>100 K is obtained, which is n3≈|n2-0.5|(where n2 denotes the atom number density of Si-dimers, n3 stands for the atom number density of Si-trimers). This study helps us to understand the metastable configuration of Si-terminated β-SiC(001) at different temperatures.
Key words: condensed matter physics; surface; Si-dimer; Si-trimer; molecular dynamics
发表期数: 2014年8月第15期
引用格式: 马梨,赵耀林,贺朝会,等. Si端面β-SiC(001)表面原子结构随温度变化的分子动力学模拟[J]. 中国科技论文在线精品论文,2014,7(15):1556-1561.
 
0 评论数 0
暂无评论
友情链接