Atomic mechanisms of grain boundary diffusion: Low versus high temperatures

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We analyze recent results of atomistic computer simulations of grain boundary (GB) diffusion in metals. At temperatures well below the bulk melting point Tm GB diffusion occurs by random walk of individual vacancies and self-interstitials. Both defects are equal participants in the diffusion process and can move by a large variety of diffusion mechanisms, many of which are collective transitions. GB diffusion coefficients can be computed by kinetic Monte Carlo simulations. At high temperatures, the presence of large concentrations of point defects is likely to alter the diffusion mechanisms. Molecular dynamics simulations of GB structure and diffusion in copper reveal a continuous GB premelting in close vicinity of Tm. However, diffusion in high-energy GBs becomes almost independent of the GB structure (“universal”) at temperatures well below Tm. This behavior can be tentatively explained in terms of heterophase fluctuations from the solid to the liquid phase. The exact diffusion mechanisms in the presence of heterophase fluctuations are yet to be established.

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