Simulating complex crystal structures using the phase-field crystal model

Abstract

We introduce a phase-field crystal model that creates an array of complex three- and two-dimensional crystal structures via a numerically tractable three-point correlation function. The three-point correlation function is designed in order to energetically favor the principal interplanar angles of a target crystal structure. This is achieved via an analysis performed by examining the crystal's structure factor. This approach successfully yields energetically stable simple cubic, diamond cubic, simple hexagonal, graphene layers, and CaF${}_2$ crystals. To illustrate the ability of the method to yield a particularly complex and technologically important crystal structure, we show how this three-point correlation function method can be used to generate perovskite crystals.

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Cited by in corpus (7)

• 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
• Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions
• Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation
• Amplitude expansion of the phase-field crystal model for complex crystal structures
• Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials