In this paper, we present a surface relaxation model in atomistic calculations for thin nanofilms. This surface relaxation model is very simple model which have only two degrees of freedoms to determine the atom positions of nanofilms. Whereas in conv...
In this paper, we present a surface relaxation model in atomistic calculations for thin nanofilms. This surface relaxation model is very simple model which have only two degrees of freedoms to determine the atom positions of nanofilms. Whereas in conventional molecular statics simulations, the same number of degrees of freedoms as all atom positions are used as variables. In order to prove the reliability of presented model, we present the results of self-equilibrium strain calculations with the surface parameters obtained from this model.