Material Deformation Simulation Using Phase Field Crystal Method

Abstract

Phase field crystal (PFC) method is anticipated as a new multi scale numerical method, because it can reproduce physical phenomena resulted from atomic structures on the diffusive time scale. Although the PFC method has been applied to some phenomena, such as dendrite formation, alloy solidification and thin film growth, there are few studies about detailed deformation behaviors, such as generation and annihilation of dislocation and the interaction between dislocation and grain boundary using the PFC method. In this study, to investigate the possibility of the PFC method as a deformation simulation tool, we evaluated the deformation behaviors of single-crystal and nanopolycrystalline structure using the PFC method. First, it was clarified that a linear elastic behavior can be represented under sufficiently low strain rate by performing tensile deformation simulation of single-crystal. Second, we developed a method controlling crystal orientation during solidification to form a desired polycrystalline structure. Moreover, the intergranular plastic deformation such as grain rotation, grain boundary migration and grain coalescence was observed in a tensile deformation simulation of nanopolycrystalline structure formed during solidification. Thus, we concluded that the PFC model could reproduce appropriate elastic and plastic deformation behavior.