Grain Boundary Diffusion in Copper under Tensile Stress

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 $Q(\epsilon )=Q_0-E_0{V}^{\ast }\epsilon$ where $E_0$ is the zero-temperature Young's modulus and $V^{\ast }$ is an effective activation volume. The simulation data agree well with this model and comparison between data and model suggests that $V^{\ast }=0.6\Omega$ where $\Omega$ is the atomic volume. $V^{\ast }/\Omega =0.6$ is consistent with a vacancy-dominated diffusion mechanism.

5 pages 3 figures. submitted to JMR