A multiscale approach for quantitative simulations of diffusion induced segregation

摘要

In this paper quantitative simulations of a particular segregation problem arising in mineralogy are done. Using ab initio methods, in particular, the harmonic approximation, the free energy of the physical process is calculated for a range of concentration vectors. Furthermore, diffusion coefficients and elasticity coefficients are computed. The obtained data are the foundation for high-precision finite element computations. For selected configurations, the computed free energies are validated with results from quantum mechanics.