A mesoscopic model of the intermixing during nanoenergetic materials processing

A general mesoscopic model for the simulation of thin-film vapor deposition applied to energetic materials, specifically bimetallic multilayers, is presented. We describe the setup of this mesoscopic simulator developed in the frame of a multiscale study by implementing ab initio data into a set of differential equations. We present numerical results relative to the formation of barrier layers as a result of interdiffusion between successive bimetallic AlNi multilayers. The key role of the vacancies species created during deposition is highlighted.