A multiscale mechanics approach for modeling textured polycrystalline thin films with nanothickness

Abstract

A multiscale method is proposed for calculating elastic constants of textured polycrystalline thin films of nanothicknesses. In this method the molecular simulation and finite element method are hierarchically employed. The elastic constants for each single crystal are first calculated through the simulations of on- and off-axis tension tests of the single crystal using molecular statics. Subsequently, the constitutive relations for the single crystal are used in conjunction with a finite element code to study the macro-mechanical deformation and stresses in textured polycrystalline nanofilms. The result indicates that both film thickness and grain size influence the macro-Young's modulus and Poisson's ratio of the nanofilm. Specifically, for nickel, the value of the macro-Young's modulus decreases as film thickness decreases and increases as grain size decreases. The value of the macro-in-plane Poisson's ratio increases as the thickness decreases or grain size increases.