Mechano-kinetic coupling approach for materials with dynamic internal structure

Abstract

Coupled multiscale approaches for the analysis and simulation of complex multiphysics phenomena in solids have been of great interest during the past decade. These include concurrent MD/FEM models, atomistic-to-continua homogenization techniques and deterministic multiple time scale approaches. In this article we discuss a generic approach to concurrently couple the Monte-Carlo master equation of microscopic kinetic processes, not accessible by the direct particle dynamics, with the continuum mechanics formulation. This approach can be adequate for the modeling and validation of advanced contemporary materials with dynamic internal structure, as well as evolutionary and degradation processes in materials. The approach is illustrated in the application to the models of interstitial and vacancy diffusion in fuel cell catalysts and binary material systems.

Keywords:

• multiphysics modeling
• concurrent multiscale method
• nondeterministic framework
• kinetic Monte-Carlo
• transition-state theory
• mechanokinetic model

Acknowledgements

EGK gratefully acknowledges support from the National Science Foundation (CMMI-0900498) and the UIC College of Engineering. WKL would like to acknowledge the support from the National Science Foundation (CMMI-0823327) and the World Class University program (R33-10079) under the Ministry of Education, Science and Technology, Republic of Korea.