Atomistic calculations of elastic properties of metallic fcc crystal surfaces

Abstract

Elastic properties of crystal surfaces are useful in understanding mechanical properties of nanostructures. This paper presents a fully nonlinear treatment of surface stress and surface elastic constants. A method for the determination of surface elastic properties from atomistic simulations is developed. This method is illustrated with examples of several crystal faces of some fcc metals modeled with embedded atom potentials. The key finding in this study is the importance of accounting for the additional relaxations of atoms at the crystal surface due to strain. Although these relaxations do not affect the values of surface stress (as had been determined in previous works), they have a profound effect on the surface elastic constants. Failure to account for these relaxations can lead to values of elastic constants that are incorrect not only in magnitude but also in sign. A possible method for the experimental determination of the surface elastic constants is outlined.