Phase-field crystal model for ordered crystals

Abstract

We describe a general method to model multicomponent ordered crystals using the phase-field crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order order-disorder phase transitions, features that have not been incorporated in existing PFC approaches. Further, it is found that the only elastic constant for B2 that depends on ordering is $C_{11}$. This B2 model was then used to study antiphase boundaries (APBs). The APBs were shown to reproduce classical mean field results. Dynamical simulations of ordering across small-angle grain boundaries predict that dislocation cores pin the evolution of APBs.

References in corpus (3)

• Phase-field crystal study of grain-boundary premelting
• Phase-field crystal modeling of equilibrium bcc-liquid interfaces
• New density functional approach for solid-liquid-vapor transitions in pure materials

Cited by in corpus (1)

• Simulating complex crystal structures using the phase-field crystal model