Non-coherent Cu grain boundaries driven by continuous vacancy loading

Abstract

We use atomistic modeling to study the response of three non-coherent grain boundaries (GBs) in Cu to continuous loading with vacancies. Our simulations yield insights into the structure and properties of these boundaries both near and far from thermal equilibrium. We find that GB energies vary periodically as a function of the number of vacancies introduced. Each GB has a characteristic minimum energy state that recurs during continuous vacancy loading, but in general cannot be reached without removing atoms from the boundary. There is no clear correlation of GB energies with GB specific excess volumes or stresses during vacancy loading. However, GB stresses increase monotonically with specific excess volumes. Continuous vacancy loading gives rise to GB migration and shearing, despite the absence of applied loads. Successive vacancies introduced into some of the boundaries accumulate at the cores of what appear to be generalized vacancy dislocation loops. We discuss the implications of these findings for our understanding of grain boundary sink efficiencies under light ion irradiation.