A Ranking Scheme for Mass-Transport Predictions

Abstract

A variation principle for mass transport in solids is derived that recasts transport coefficients as minima of local thermodynamic average quantities. The result is independent of diffusion mechanisms and applies to amorphous and crystalline systems. This unifies different computational approaches for diffusion and provides a framework for the creation of new approximation methods with error estimation. It gives a different physical interpretation of the Green function. Finally, the variational principle quantifies the accuracy of competing approaches for a nontrivial diffusion problem.