An improved modified embedded-atom method potential to fit the properties of silicon at high temperature

被引：7
|
作者：
Huang, Xiusong [1 ,2 ]
Dong, Xixi [3 ]
Liu, Lehua [1 ,2 ]
Li, Peijie [1 ,2 ]
机构：
[1] Tsinghua Univ, Dept Mech Engn, Beijing 100084, Peoples R China
[2] Tsinghua Univ, State Key Lab Tribol, Beijing 100084, Peoples R China
[3] Brunel Univ London, BCAST, Inst Mat & Mfg, Uxbridge UB8 3PH, Middx, England
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 153卷
基金：
英国工程与自然科学研究理事会;
关键词：
Modified embedded-atom method; Silicon; Interatomic potential; Melting point; Liquid structure; SI ALLOY; AL; SIMULATION;
D O I：
10.1016/j.commatsci.2018.07.001
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An improved modified embedded-atom method (MEAM) potential for Si was optimized. The potential could quite well fit the potential energy curve and the elastic constants of diamond Si, the pair correlation function, the structure factor and the bond angle distribution function of liquid Si. The potential could also well fit the melting point and the solid-liquid phase transformation enthalpy. The potential could be used to study the solid-liquid transformation behaviors and the liquid structure of Si, and it could also be used to develop a MEAM potential for the binary Al-Si alloy.
引用
收藏
页码：251 / 257
页数：7
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