Two-component structural phase-field crystal models for graphene symmetries

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
K L M ElderNan Wang

Abstract

We extend the three-point XPFC model of Seymour & Provatas (Seymour & Provatas 2016 Phys. Rev. B93, 035447 (doi:10.1103/PhysRevB.93.035447)) to two components to capture chemical vapour deposition-grown graphene, and adapt a previous two-point XPFC model of Greenwood et al. (Greenwood et al. 2011 Phys. Rev. B84, 064104 (doi:10.1103/PhysRevB.84.064104)) into a simple model of two-component graphene. The equilibrium properties of these models are examined and the two models are compared and contrasted. The first model is used to study the possible roles of hydrogen in graphene grain boundaries. The second model is used to study the role of hydrogen in the dendritic growth morphologies of graphene. The latter results are compared with new experiments.This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'.

References

Jun 13, 2002·Physical Review Letters·K R ElderMartin Grant
Aug 19, 2006·Science·Taisuke OhtaEli Rotenberg
Nov 26, 2010·ACS Nano·Florian BanhartArkady V Krasheninnikov
Jan 7, 2011·Nature·Pinshane Y HuangDavid A Muller
Oct 19, 2011·Physical Chemistry Chemical Physics : PCCP·Maria LosurdoGiovanni Bruno
Aug 6, 2013·Physical Review Letters·S K MkhontaZhi-Feng Huang
Apr 4, 2015·Physical Review Letters·Vasilii I ArtyukhovBoris I Yakobson
May 2, 2015·Physical Review Letters·Gabriel Kocher, Nikolas Provatas
Apr 4, 2013·The Journal of Physical Chemistry Letters·Saman ChoubakPatrick Desjardins
Jun 20, 2013·The Journal of Physical Chemistry Letters·Thorsten BalgarEckart Hasselbrink

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Citations

Jan 10, 2018·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·P K Galenko, D V Alexandrov
Jan 10, 2018·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Peter K GalenkoEkaterina A Titova
Jan 4, 2022·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·V Ankudinov, P K Galenko

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