Open AccessA comparative study of different potentials for molecular dynamics simulations of melting process of silicon
Author(s) -
Naigen Zhou,
Hu Qiu-Fa,
Wenxiang Xu,
Ke Li,
Lang Zhou
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.146401
Subject(s) - molecular dynamics , melting point depression , materials science , melting point , melting temperature , thermodynamics , endothermic process , silicon , thermal , crystal (programming language) , interatomic potential , atom (system on chip) , chemical physics , embedded atom model , chemistry , computational chemistry , physics , composite material , adsorption , computer science , embedded system , metallurgy , programming language
Molecular dynamic simulations of bulk melting and surface melting of Si are carried out. The atomic interactions in Si are calculated by stillinger-weber (SW), modified embedded-atom method (MEAM), Tersoff and highly optimized empirical potential (HOEP) potentials respectively. The results show that the four potentials could exhibit the fundamental laws of Si, such as thermal expansion, melting at high temperature, endothermic and volume shrinkage in melting process. However, the detailed analyses demonstrate that the Tersoff and MEAM potentials are best to describe the melting and crystal growth of Si, SW potential is the next. The HOEP potential is even unsuitable for describing the melting and crystal growth of Si.