Direct atomistic modeling of solute drag by moving grain boundaries

Abstract

We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB diffusion provides enough atomic mobility to allow the segregated atoms to follow the moving GB. This finding opens the possibility of studying the solute drag effect with atomic precision using the MD approach. We demonstrate that a moving GB activates diffusion and alters the short-range order in the lattice regions swept during its motion. It is also shown that a moving GB drags an atmosphere of non-equilibrium vacancies, which accelerate diffusion in surrounding lattice regions.

References in corpus (3)

• Relationship between grain boundary segregation and grain boundary diffusion in Cu-Ag alloys
• An atomistic view of grain boundary diffusion
• A three-dimensional atomistic kinetic Monte Carlo study of dynamic solute-interface interaction

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• Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. II. Application to two-dimensional systems
• Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. I. Model formulation and application to one-dimensional systems
• A model of full thermodynamic stabilization of nanocrystalline alloys