Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models

Abstract

We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further used to study their mechanical, thermal or electronic properties. By fitting to quantum-mechanical density functional theory (DFT) calculations, we show that the PFC approach is able to predict realistic formation energies and defect structures of grain boundaries. We provide an in-depth comparison of the formation energies between PFC, DFT and molecular dynamics (MD) calculations. The DFT and MD calculations are initialized using atomic configurations extracted from PFC ground states. Finally, we use the PFC approach to explicitly construct large realistic polycrystalline samples and characterize their properties using MD relaxation to demonstrate their quality.

18 pages, 15 figures

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Cited by in corpus (10)

• Kapitza thermal resistance across individual grain boundaries in graphene
• Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials
• A coarse-grained phase-field crystal model of plastic motion
• Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations
• Simulating complex crystal structures using the phase-field crystal model
• Grain rotation and coupled grain boundary motion in two-dimensional binary hexagonal materials
• Yielding and jerky plasticity of tilt grain boundaries in high-temperature graphene
• Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation
• Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers
• A Phase Field Crystal Method for Multilayer Graphene Structure