A nondeterministic multiple scale approach based on numerical solution of the Monte-Carlo master equation coupled with a standard finite-element formulation of material mechanics is presented. The approach is illustrated in application to the long-term evolutionary processes of self-diffusion, precipitation and crack/void healing in nanocrystalline fcc and bcc solids. Effect of static and dynamic loading patterns on the crack healing rates are investigated. The approach is widely applicable to the modeling and characterization of advanced functional materials with evolutionary internal structure, as well as emerging behavior in materials systems.

Nonadiabatic energy dissipation by electron subsystem of nanostructured solids unveil interesting opportunities for the solid-state energy conversion and sensor applications. We found that planar Pd/n-SiC, Pt/n-GaP and Pd/n-GaP Schottky structures with nanometer thickness metallization demonstrates a nonadiabatic channel for the conversion into electricity the energy of a catalytic hydrogen-to-water oxidation process on the metal layer surface. The observed abovethermal current greatly complements the usual thermionic emission current, and its magnitude is linearly proportional to the rate of formation and desorption of product water molecules from the nanostructure surface. The possibilities and advantages of utilizing the nonadiabatic functionality in a novel class of chemical-to-electrical energy conversion devices are discussed. The technology has a potential for a very high volumetric energy density due to the intrinsically planar device architecture.