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While it is known that alloy components can segregate to grain boundaries(GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobilityin the lattice, little is known about the effect of GB segregation on GBdiffusion. Atomistic computer simulations offer a means of gaining insightsinto the segregation-diffusion relationship by computing the GB diffusioncoefficients of the alloy components as a function of their segregated amounts.In such simulations, thermodynamically equilibrium GB segregation is preparedby a semi-grand canonical Monte Carlo method, followed by calculation of thediffusion coefficients of all alloy components by molecular dynamics. As ademonstration, the proposed methodology is applied to a GB is the Cu-Ag system.The GB diffusivities obtained exhibit non-trivial composition dependencies thatcan be explained by site blocking, site competition, and the onset of GBdisordering due to the premelting effect.

Relationship between grain boundary segregation and grain boundary diffusion in Cu-Ag alloys