Phase-field crystal simulation of evolution of liquid pools in grain boundary pre-melting regions

Abstract

Abstract Pre-melting is a phenomenon that below the melting point the liquid-like structure appears at the grain- boundary while the grain interior remains a crystal structure. The phase-field crystal method was employed to investigate the early evolution of the liquid pools in pre-melting regions, mainly involving four structural transformations: solid−solid state → small droplet → large liquid pool → homogeneous liquid melting. The microscopic morphology and free energy variation with different average atomic densities demonstrate that the average atomic density is sensitive to the morphological characteristics of liquid pools. Both two-dimensional and three-dimensional simulation results show that the amplitude reduction of order parameters can promote the order−disorder transition of grain boundaries, causing pre-melting in the edge dislocation aggregation. The relationship between the average atomic density and the width of the liquid pools is verified from thermodynamics, which provides a prerequisite for the application of high-temperature strain in the later stage to some extent.