A combined first principles and analytical determination of the modulus of cohesion, surface energy, and the additional constants in the second strain gradient elasticity

Mindlin’s (1965) second strain gradient theory due to its competency in capturing the effects of edges, corners, and surfaces is of particular interest. Formulation in this framework, in addition to the usual Lamé constants, requires the knowledge of sixteen additional materials constants. To date, there are no successful experimental techniques for measuring these material parameters which reflect the discrete nature of matter. The present work gives an accurate remedy for the atomistic calculations of these parameters by utilizing the first principles density functional theory (DFT) for the calculations of the atomic force constants combined with an analytical formulation. It will be shown that writing the consistency conditions obtained from the equivalency between the atomistic crystal lattice dynamics of the bulk material and its counterpart in the second strain gradient elasticity is insufficient for the calculations of all the additional constants. As it will be discussed, there are two missing conditions which are then provided by consideration of the free standing film problem that bring the surface effect into account. As a consequence of surface effect consideration, the modulus of cohesion which is one of the important additional constants is calculated. Moreover, an analytical expression for the surface energy in terms of the modulus of cohesion, Lamé constants, materials characteristic lengths, and the film thickness is presented. If the film thickness is much bigger than the magnitude of the characteristic lengths of the material, then the surface energy would no longer depend on the film thickness.