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We extend the phase field crystal (PFC) framework to quantitative modeling ofpolycrystalline graphene. PFC modeling is a powerful multiscale method forfinding the ground state configurations of large realistic samples that can befurther used to study their mechanical, thermal or electronic properties. Byfitting to quantum-mechanical density functional theory (DFT) calculations, weshow that the PFC approach is able to predict realistic formation energies anddefect structures of grain boundaries. We provide an in-depth comparison of theformation energies between PFC, DFT and molecular dynamics (MD) calculations.The DFT and MD calculations are initialized using atomic configurationsextracted from PFC ground states. Finally, we use the PFC approach toexplicitly construct large realistic polycrystalline samples and characterizetheir properties using MD relaxation to demonstrate their quality.

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