Pressure-Controlled Dynamic Equation for the Phase-Field Crystal Method

[摘要] The phase-field crystal (PFC) method is a density-functional-type materials model with atomic resolution on diffusive timescale, and has been shown to be a robust tool for modeling materials phenomena. In this study, a pressure-controlled dynamic equation for the PFC model was developed to describe a system under externally applied hydrostatic pressure. The formulation is based on the established frameworks including the thermodynamics of solids, kinematics of deformation, and non-equilibrium thermodynamics. The proposed equation exhibits the tensile and compressive deformation rates that are different from those from the recently-proposed pressure-controlled dynamic equation. The derivation in this work also provides a framework that can be readily extended to describe a more complex system such as multi-component solid under non-hydrostatic stress.

[发布机构] Department of Industrial Engineering, Faculty of Engineering, King Mongkut's Institute of Technology, Ladkrabang, Bangkok; 10520, Thailand^1

[效力级别] 无线电电子学

[关键词] Atomic resolution;Compressive deformations;Controlled dynamics;Density-functional type;Multicomponents;Non equilibrium thermodynamics;Non-hydrostatic;Phase-field crystals