A New Structural Phase Field Crystal Approach for Modelling Graphene

TL;DR

This paper presents a novel phase field crystal model that can stabilize complex 2D crystal structures like graphene, enabling efficient simulation of nucleation, growth, and defect formation in polycrystalline materials.

Contribution

The new PFC approach extends modeling capabilities to complex structures like graphene using a three-point correlation function, while maintaining computational efficiency.

Findings

Successfully stabilizes graphene and other complex 2D structures.

Retains computational simplicity of previous PFC models.

Demonstrates defect structures through dynamical simulations.

Abstract

This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for stabilization of graphene, as well as its coexistence with a disordered phase. It also preserves the ability to model the usual triangular and square lattices previously reported in 2D PFC studies. Our approach is guided by the formalism of the classical field theory, wherein the the free energy functional is expanded to third order in PFC density correlations. It differs from previous PFC approaches in two main features. First, it utilizes a hard-sphere repulsion to describe two-point correlations. Second, and more important, is that it uses a rotationally invariant three-point correlation function that provides a unified way to control the formation of crystalline structures that can be described by a specific bond angle, such as graphene, triangular or square symmetries. Our new approach retains much of the computational simplicity of previous PFC models and allows for efficient simulation of nucleation and growth of polycrystalline 2D materials. In preparation for future applications, this paper details the mathematical derivation of the model and its equilibrium properties, and uses dynamical simulations to demonstrate defect structures produced by the model.