Voronoi Structural Evolution of Bulk Silicon upon Melting
ZHANG Shi-Liang1, ZHANG Xin-Yu1, WANG Lin-Min1, QI Li1, ZHANG Su-Hong1, ZHU Yan1,2, LIU Ri-Ping1**
1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 2College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004
Voronoi Structural Evolution of Bulk Silicon upon Melting
ZHANG Shi-Liang1, ZHANG Xin-Yu1, WANG Lin-Min1, QI Li1, ZHANG Su-Hong1, ZHU Yan1,2, LIU Ri-Ping1**
1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 2College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004
摘要The Voronoi structural evolution of silicon upon melting is investigated using a molecular dynamics simulation. At temperatures below the melting point, the solid state system is identified to have a four-fold coordination structure 〈4,0,0,0〉. As the temperature increases, the five−fold coordination 〈2,3,0,0〉 and six−fold coordination structures 〈2,2,2,0〉 and 〈0,6,0,0〉 are observed. This is explained in terms of increasing atomic displacement due to thermal motion and the trapping of the moving atoms by others. At temperatures above the melting point, nearly all of the four-fold coordination structures grows into multiple-fold coordination ones.
Abstract：The Voronoi structural evolution of silicon upon melting is investigated using a molecular dynamics simulation. At temperatures below the melting point, the solid state system is identified to have a four-fold coordination structure 〈4,0,0,0〉. As the temperature increases, the five−fold coordination 〈2,3,0,0〉 and six−fold coordination structures 〈2,2,2,0〉 and 〈0,6,0,0〉 are observed. This is explained in terms of increasing atomic displacement due to thermal motion and the trapping of the moving atoms by others. At temperatures above the melting point, nearly all of the four-fold coordination structures grows into multiple-fold coordination ones.
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