Calculation of the Surface Tension of a Simple-Cubic Crystal According to Two Different Methods

Abstract

A comparison is made of the surface tension of a simple‐cubic crystal calculated according to two different methods: (i) from the variation of the surfacefree energy with surface area and (ii) from the surface‐stress tensor. A Lennard‐Jones 12–6 potential is employed for the interaction between pairs of atoms and the effects of surface relaxation are investigated extensively. The numerical results show that the two surface tensions approach one another as the relaxation of the surface region of the crystal is extended further into the crystal.