Development of numerical scheme for phase field crystal deformation simulation

Abstract

The phase field crystal (PFC) method is anticipated as a new multiscale method, because this method can reproduce physical phenomena depending on atomic structures in metallic materials on the diffusion time scale. Although the PFC method has been applied to some phenomena, there are few studies related to evaluations of mechanical behaviors of materials by appropriate PFC simulation. In a previous work using the PFC method, tensile deformation simulations have been performed under conditions where the volume increases during plastic deformation. In this study, we developed a new numerical technique for PFC deformation simulation that can maintain a constant volume during plastic deformation. To confirm that the PFC model with the proposed technique can reproduce appropriate elastic and plastic deformations, we performed a series of deformation simulations in one and two-dimensions. In one- and two-dimensional single-crystal simulations, linear elastic responses were confirmed in a wide strain rate range. In bicrystal simulations, we could observe typical plastic deformations due to the generation, annihilation and movement of dislocations, and the interaction between the grain boundary and dislocations. Moreover, the deformation behaviors of a nanopolycrystalline structure at high temperature were simulated and the intergranular deformations caused by grain rotation and grain boundary migration were reproduced.