Mechano-kinetic coupling approach for materials with dynamic internal structure

Eduard G. Karpov, Semyon Chaichenets, Wing Kam Liu, Dong Qian

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)471-480
Number of pages10
JournalPhilosophical Magazine Letters
Issue number7
StatePublished - Jul 2010


  • Concurrent multiscale method
  • Kinetic Monte-Carlo
  • Mechanokinetic model
  • Multiphysics modeling
  • Nondeterministic framework
  • Transition-state theory

ASJC Scopus subject areas

  • Condensed Matter Physics


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