Coupled multiscale approaches for the analysis and simulation of complex multiphysics phenomena in solids were of great interest during the past decade. These included concurrent molecular dynamics plus finite-element method models, atomistic-to-continua homogenization techniques and deterministic multiple time scale approaches. Here, a generic approach was considered for concurrently coupling the Monte Carlo master equation of microscopic kinetic processes, not accessible via direct particle dynamics, to the continuum mechanics formulation. This approach would be adequate for the modelling and validation of advanced contemporary materials with dynamic internal structure, as well as evolutionary and degradation processes in materials. The approach was illustrated in the application to the models of interstitial and vacancy diffusion in fuel cell catalysts and binary material systems.

Mechano-Kinetic Coupling Approach for Materials with Dynamic Internal Structure. E.G.Karpov, S.Chaichenets, W.K.Liu, D.Qian: Philosophical Magazine Letters, 2010, 90[7], 471-80