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Molecular dynamics simulations of high-energy twist and tilt bicrystals of fcc palladium reveal a universal, liquid-like, isotropic high-temperature diffusion mechanism, characterized by a rather low self-diffusion activation energy that is independent of the boundary type or misorientation. Medium-energy grain boundaries exhibit the same behavior at the highest temperatures; however, at lower temperatures...
Molecular-dynamics (MD) simulations are used, for the first time, to study grain-boundary diffusion creep of a model polycrystalline silicon microstructure. Our fully dense model microstructures, with a grain size of up to 7.5 nm, were grown by MD simulations of a melt into which small, randomly oriented crystalline seeds were inserted. In order to prevent grain growth and thus to enable steady-state...
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