| Abstract Scope |
How defects interact with grain boundaries has been a long-studied question, particularly in the context of radiation damage. We know, for example, that grain boundaries can act as fast pathways for transport. However, there is still much that is unknown. In this talk, we will describe the results of computational simulations that target novel aspects of this problem. First, we examine how defect clustering within the grain boundary plane, which one might expect to occur during irradiation but potentially also thermally, impacts defect mobility. Second, we consider how alloying – changing the local chemistry by introducing a solute – of the boundary affects interstitial and vacancy-mediated migration. Finally, we construct a model of defect saturation at boundaries during irradiation in ionic materials, finding that the accumulated charge significantly impacts defect evolution. These results provide new insight into the synergy between grain boundaries and defect evolution in non-equilibrium environments. |