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

Petri Hirvonen, Mikko M. Ervasti, Zheyong Fan, Morteza Jalalvand, Matthew Seymour, S. Mehdi Vaez Allaei, Nikolas Provatas, Ari Harju, Ken R. Elder, Tapio Ala-Nissilä

Research output: Contribution to journalArticleScientificpeer-review

35 Citations (Scopus)
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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.

Original languageEnglish
Article number035414
Pages (from-to)1-17
JournalPhysical Review B
Volume94
Issue number3
DOIs
Publication statusPublished - 11 Jul 2016
MoE publication typeA1 Journal article-refereed

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