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

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Multiscale modeling of polycrystalline graphene : A comparison of structure and defect energies of realistic samples from phase field crystal models. / Hirvonen, Petri; Ervasti, Mikko M.; Fan, Zheyong; Jalalvand, Morteza; Seymour, Matthew; Vaez Allaei, S. Mehdi; Provatas, Nikolas; Harju, Ari; Elder, Ken R.; Ala-Nissilä, Tapio.

In: Physical Review B, Vol. 94, No. 3, 035414, 11.07.2016, p. 1-17.

Research output: Contribution to journalArticleScientificpeer-review

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Hirvonen, P, Ervasti, MM, Fan, Z, Jalalvand, M, Seymour, M, Vaez Allaei, SM, Provatas, N, Harju, A, Elder, KR & Ala-Nissilä, T 2016, 'Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models', Physical Review B, vol. 94, no. 3, 035414, pp. 1-17. https://doi.org/10.1103/PhysRevB.94.035414

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Hirvonen, Petri ; Ervasti, Mikko M. ; Fan, Zheyong ; Jalalvand, Morteza ; Seymour, Matthew ; Vaez Allaei, S. Mehdi ; Provatas, Nikolas ; Harju, Ari ; Elder, Ken R. ; Ala-Nissilä, Tapio. / Multiscale modeling of polycrystalline graphene : A comparison of structure and defect energies of realistic samples from phase field crystal models. In: Physical Review B. 2016 ; Vol. 94, No. 3. pp. 1-17.

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@article{73a6f4b462a7449b829dc71b3fce5220,
title = "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.",
author = "Petri Hirvonen and Ervasti, {Mikko M.} and Zheyong Fan and Morteza Jalalvand and Matthew Seymour and {Vaez Allaei}, {S. Mehdi} and Nikolas Provatas and Ari Harju and Elder, {Ken R.} and Tapio Ala-Nissil{\"a}",
year = "2016",
month = "7",
day = "11",
doi = "10.1103/PhysRevB.94.035414",
language = "English",
volume = "94",
pages = "1--17",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "2469-9950",
publisher = "American Physical Society",
number = "3",

}

RIS - Download

TY - JOUR

T1 - Multiscale modeling of polycrystalline graphene

T2 - A comparison of structure and defect energies of realistic samples from phase field crystal models

AU - Hirvonen, Petri

AU - Ervasti, Mikko M.

AU - Fan, Zheyong

AU - Jalalvand, Morteza

AU - Seymour, Matthew

AU - Vaez Allaei, S. Mehdi

AU - Provatas, Nikolas

AU - Harju, Ari

AU - Elder, Ken R.

AU - Ala-Nissilä, Tapio

PY - 2016/7/11

Y1 - 2016/7/11

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84978387794&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.94.035414

DO - 10.1103/PhysRevB.94.035414

M3 - Article

VL - 94

SP - 1

EP - 17

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 2469-9950

IS - 3

M1 - 035414

ER -

ID: 6675083