Characterization of precipitative self-healing materials by mechanokinetic modeling approach

A non-deterministic multiple scale approach based on numerical solution of the Monte-Carlo master equation on atomic lattices solved together with a standard finite-element formulation of solid mechanics is discussed. The approach is illustrated in application to long-term evolutionary processes of volume diffusion, precipitation and creep cavity self-healing in nanocrystalline austenite (Fe fcc) samples. A two-way mechanokinetic coupling is achieved through implementation of strain-dependent diffusion rates and dynamic update of the finite element model based on atomic structure evolution. Effect of macroscopic static loading and cavity geometry on the total healing time is investigated. The approach is widely applicable to the modeling and characterization of advanced functional materials with evolutionary internal structure, and emerging behavior in material systems.