Grain Boundary Diffusion in Copper under Tensile Stress

TL;DR

This study uses molecular dynamics to show that tensile stress significantly lowers the activation energy for copper grain boundary diffusion, with results aligning with a defect-based theoretical model.

Contribution

It introduces a theoretical model linking tensile strain to activation energy reduction and validates it with molecular dynamics simulations for copper.

Findings

Tensile stress reduces activation energy for diffusion by up to 5 eV per strain unit.

The effective activation volume is approximately 0.6 times the atomic volume.

Results support a vacancy-mediated diffusion mechanism.

Abstract

Stress enhanced self-diffusion of Copper on the $\Sigma$3 twin grain boundary was examined with molecular dynamics simulations. The presence of uniaxial tensile stress results in a significant reduction in activation energy for grain-boundary self-diffusion of magnitude 5 eV per unit strain. Using a theoretical model of point defect formation and diffusion, the functional dependence of the effective activation energy $Q$ on uniaxial tensile strain $\epsilon$ is shown to be described by $Q(\epsilon)=Q_0-E_0V^*\epsilon$ where $E_0$ is the zero-temperature Young's modulus and $V^*$ is an effective activation volume. The simulation data agree well with this model and comparison between data and model suggests that $V^*=0.6\Omega$ where $\Omega$ is the atomic volume. $V^*/\Omega=0.6$ is consistent with a vacancy-dominated diffusion mechanism.