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 coordinat...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.展开更多
基金by the National Natural Science Foundation of China under Grant Nos 50771090,50821001 and 51002130.
文摘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.
