Generalizing the structural phase field crystal approach for modeling solid-liquid-vapor phase transformations in pure materials

TL;DR

This paper extends the phase field crystal model to include higher-order correlations, enabling accurate simulation of solid-liquid-vapor phase transformations, complex microstructures, and interface dynamics in pure materials.

Contribution

The work introduces a unified single-field PFC model with systematically constructed higher-order correlations for better modeling of multi-phase systems.

Findings

Successfully reproduces parts of the aluminum phase diagram.

Achieves robust control of vapor-solid-liquid interface energies.

Accurately simulates microstructures and defects like dislocations and voids.

Abstract

In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths, which is required for modelling solid-liquid-vapor systems. The present work generalizes these models by incorporating, into a single-field theory, higher-order direct correlations, systematically constructed in reciprocal space to operate across long {\it and} short wavelengths. The correlation kernels introduced are also readily adaptable to describe distinct crystal structures. We examine the three-phase equilibrium properties and phase diagrams of the proposed model, and reproduce parts of the aluminum phase diagram as an example of its versatile parametrization. We assess the dynamics of the model, showing that it allows robust control of the interface energy between the vapor and condensed phases (liquid and solid). We also examine the dynamics of solid-vapor interfaces over a wide range of parameters and find that dynamical artifacts reported in previous PFC models do not occur in the present formalism. Additionally, we demonstrate the capacity of the proposed formalism for computing complex microstructures and defects such as dislocations, grain boundaries, and voids in solid-liquid-vapor systems, all of which are expected to be crucial for investigating rapid solidification processes.