Atomistic simulation and elastic theory of surface steps

Abstract

Atomistic computer simulations and anisotropic elastic theory are employed to determine the elastic fields of surface steps and vicinal surfaces. The displacement field of and interaction energies between 〈100〉 steps on an {001} Ni surface are determined using atomistic simulations and EAM potentials. The step-step interaction energy found from the simulations is consistent with a surface line force dipole elastic model of a step. We derive an anisotropic form for the elastic field associated with a surface line force dipole using a two dimensional surface Green tensor for a cubic elastic half-space. Both the displacement fields and step-step interaction energy predicted by the theory are shown to be in excellent agreement with the simulations.