Numerical and theoretical considerations on the surface energy for pure solids under strain

In this paper we developed a numerical analysis, by means of molecular dynamics (MD) simulations, for the surface energy of solids when a stress is applied parallel to the surface. Our MD simulations for Al showed that under these conditions; compression or an alternation of compression and tension, with respect to the bulk, of some atomic layers below the surface is present. Moreover, we quantified the surface energy variations that led us to propose an empirical model.