Density Functional Theory of Freezing and Phase Field Crystal Modeling

TL;DR

This paper explores the connection between density functional theory of freezing and phase field crystal modeling, demonstrating a unified approach to modeling complex phenomena like alloy crystallization and deformation.

Contribution

It establishes a theoretical link between correlation functions in density functional theory and free energy functionals in phase field models, introducing a comprehensive binary alloy crystallization model.

Findings

Unified modeling of solidification and phase segregation

Simulation of grain growth and deformation in alloys

Demonstration of phase field crystal formalism capabilities

Abstract

In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the free energy functionals used in phase field crystal modeling and standard models of binary alloys (i.e., regular solution model). To demonstrate the properties of the phase field crystal formalism a simple model of binary alloy crystallization is derived and shown to simultaneously model solidification, phase segregation, grain growth, elastic and plastic deformations in anisotropic systems with multiple crystal orientations on diffusive time scales.