Phase-Field Crystal Studies on Grain Boundary Migration, Dislocation Behaviors, and Topological Transition under Tension of Square Polycrystals

Abstract

In this paper, the tensile deformation behaviors of polycrystals after relaxation were studied using the phase-field-crystal (PFC) method. Here, the free energy density map characterized the 2D energy distribution of atomic configuration effectively. The application of the Read–Shockley equation distinguished high-energy grain boundary (HEGB) and low-energy grain boundary (LEGB) in large-angle grain boundary (LAGB), and they demonstrated different migration behaviors at the early and later stages. The behaviors of small-angle grain boundary (SAGB), including its migration and grains’ rotation, were also studied. Two different mechanisms of dislocation emission and absorption were explored, which demonstrates the possibility of dislocation elevating interfacial energy. The simulated results on the topological transition of grain boundaries prompted us to propose the thinking about the applications of the Neumann–Mullins law and Euler formula.