|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Deformation and Transitions at Interfaces
||Kinetic Monte Carlo Simulations of Grain Boundary Kinetic Events
||Kathleen C Alexander, Christopher A. Schuh
|On-Site Speaker (Planned)
||Christopher A. Schuh
Employing the activation-relaxation technique to search for transition pathways and a deterministic method for mapping an energy landscape, we have developed a kinetic Monte Carlo (KMC) method that can be used to study grain boundary (GB) kinetics. As a case study, we considered the Σ5 (210) GB in copper at temperatures between 25–900 °C. We have found that the activation energy for intrinsic diffusivity at this GB is higher than bulk diffusivity and is similar to the reported values of activation energy for interstitial diffusion at this boundary. Analogous to the case of interstitial diffusion, we have observed that intrinsic diffusion along the GB plane is slightly favored over diffusion out of the GB plane. At low temperatures, cumulative simulation times reaching several seconds have been achieved. These methods can be extended to simulate other properties, GBs, and materials under conditions comparable to experimental studies.