|About this Abstract
||MS&T23: Materials Science & Technology
||Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales V
||Diffusion in Curved Grain Boundaries
||Anqi Qiu, Ian Chesser, Elizabeth Holm
|On-Site Speaker (Planned)
Grain boundary diffusion governs many processes in materials. Current experimental techniques provide limited understanding of the atomic mechanisms of grain boundary diffusion, and most of the mechanistic knowledge come from atomistic simulations. In this work, we investigate diffusion mechanisms in cylindrical grain boundaries, which are more representative of realistic grain boundaries. We demonstrate the importance of applying the isoconfigurational ensemble method to the study of grain boundary migration and diffusion, as well as the significant effects of simulation box size, both of which are mostly overlooked in previous studies. Dynamic heterogeneity exists in grain boundaries, which have disordered structures similar to supercooled liquids, therefore applying the isoconfigurational ensemble commonly used for investigating disordered materials contributes significantly to the study of grain boundaries. Simulation box sizes commonly used in previous simulations may cause unphysical artefacts in simulations, which is another key topic to address.