Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models
journal contributionposted on 19.02.2018, 14:16 authored by Petri Hirvonen, Mikko M. Ervasti, Zheyong Fan, Morteza Jalalvand, Matthew Seymour, S. Mehdi Vaez Allaei, Nikolas Provatas, Ari Harju, Ken R. Elder, Tapio Ala-NissilaTapio Ala-Nissila
© 2016 American Physical Society. 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.
This research has been supported by the Academy of Finland through its Centres of Excellence Program (Projects No. 251748 and No. 284621), as well as Projects No. 263416 and No. 286279. P.H. acknowledges financial support from the Foundation for Aalto University Science and Technology. M.M.E. acknowledges financial support from the Finnish Cultural Foundation. M.S. and N.P. acknowledge financial support from the National Science and Engineering Research Council of Canada (NSERC). The work of S.M.V.A. was supported in part by the Research Council of the University of Tehran. K.R.E. acknowledges financial support from the National Science Foundation under Grant No. DMR-1506634.
- Mathematical Sciences