Simulation of Grain Boundary Kinetics in HCP Nanocrystals Using the Structural Phase-field Crystal (XPFC) model

The phase-field crystal (PFC) model can be applied to study material phenomena at atomic length-scales and diffusive time-scales, bridging the gap between atomistic and mesoscale models. In a previous study, the PFC model has been used to investigate grain boundary motion and grain rotation in BCC crystals [1]. In this study, the structural phase-field crystal (XPFC) model is used to simulate grain boundary dynamics of hexagonal close-packed (HCP) nanocrystals, which is of great interest in the field of lightweight materials design. HCP grain boundaries structures are generated using the XPFC model, where the free energy of the model has been parameterized so that simulated grain boundary energies (GBEs) show agreement with molecular dynamics simulations of symmetric tilt grain boundaries in Mg [2]. This parameterized XPFC model is used to predict nanoscale grain boundary kinetic phenomena (e.g., grain boundary motion and grain rotation) associated with HCP grain boundaries.

[1] A. Yamanaka, K. McReynolds, P. W. Voorhees, Acta Materialia, 133 (2017), 160-171
[2] C. Ni, H. Ding, M. Asta, X. Jin, Scripta Materialia, 109 (2015), 94-99.