Softhyphen;sphere model for the crystalndash;liquid interface: A molecular dynamics calculation of the surface stress

摘要

A molecular dynamics study of the crystal (100)ndash;liquid interface in the inverse twelfth power softhyphen;sphere model for a system of 7680 atoms with infinite periodicity in two of the three dimensions is reported. The interfacial stress tensor has been computed and this gives a value for the excess interfacial free energy to within an uncertainty of about 10percnt;. The structure and dynamics of the interface is analyzed in detail and compared with current theoretical models used in the interpretation of crystal growth processes. Comparisons with earlier results for the Lennardhyphen;Jones (12ndash;6) model lead to the conclusion that the structure of the crystalndash;liquid interface is determined predominantly by the repulsive part of the pair potential and remains much the same from the softhyphen;sphere highhyphen;temperature limit to the triple point.