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

作者：Huang, Xiusong^*; Dong, Xixi^*; Liu, Lehua; Li, Peijie

来源：Computational Materials Science, 2018, 153: 251-257.

DOI：10.1016/j.commatsci.2018.07.001

• Modified embedded-atom method
• Silicon
• Interatomic potential
• Melting point
• Liquid structure

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.

• 出版日期2018-10
• 单位清华大学