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 (14)

• Modeling Elasticity in Crystal Growth
• Phase-field crystal study of grain-boundary premelting
• Free energy functionals for efficient phase field crystal modeling of structural phase transformations
• Phase-field-crystal model for fcc ordering
• Phase-field crystal modeling of equilibrium bcc-liquid interfaces
• Amplitude expansion of the binary phase field crystal model
• Phase field crystal dynamics for binary systems: Derivation from dynamical density functional theory, amplitude equation formalism, and applications to alloy heterostructures
• Exploring the complex world of two-dimensional ordering with three modes
• A New Structural Phase Field Crystal Approach for Modelling Graphene
• A Multi-Component Phase Field Crystal Model for Structural Transformations in Metal Alloys
• Amplitude equations for polycrystalline materials with interaction between composition and stress
• New density functional approach for solid-liquid-vapor transitions in pure materials
• Phase-Field Crystal Model with a Vapor Phase
• Phase Field Crystal Model for Magneto-Elasticity in Isotropic Ferromagnetic Solids

Cited by in corpus (13)

• Convergence Analysis for Second Order Accurate Convex Splitting Schemes for the Periodic Nonlocal Allen-Cahn and Cahn-Hilliard Equations
• Deriving phase field crystal theory from dynamical density functional theory: consequences of the approximations
• Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview
• Simulating complex crystal structures using the phase-field crystal model
• Combining phase field crystal methods with a Cahn-Hilliard model for binary alloys
• Phase field crystal model for heterostructures
• Elastic constants of stressed and unstressed materials in the phase field crystal model
• Angle-adjustable density field formulation for modeling crystalline microstructures
• Thermo-Density Coupling in PFC Type Models for the Study of Rapid Crystallization
• Self-consistent modeling of anisotropic interfaces and missing orientations: Derivation from phase-field crystal
• Incorporating density jumps and species-conserving dynamics in XPFC binary alloys
• Magnetic APFC modeling and the influence of magneto-structural interactions on grain shrinkage
• Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials