Grand canonically optimized grain boundary phases in hexagonal close-packed titanium
arxiv(2024)
摘要
Grain boundaries (GBs) profoundly influence the properties and performance of
materials, emphasizing the importance of understanding the GB structure and
phase behavior. As recent computational studies have demonstrated the existence
of multiple GB phases associated with varying the atomic density at the
interface, we introduce a validated, open-source GRand canonical Interface
Predictor (GRIP) tool that automates high-throughput, grand canonical
optimization of GB structures. While previous studies of GB phases have almost
exclusively focused on cubic systems, we demonstrate the utility of GRIP in an
application to hexagonal close-packed titanium. We perform a systematic
high-throughput exploration of tilt GBs in titanium and discover previously
unreported structures and phase transitions. In low-angle boundaries, we
demonstrate a coupling between point defect absorption and the change in the GB
dislocation network topology due to GB phase transformations, which has
important implications for the accommodation of radiation-induced defects.
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