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

Philos Trans A Math Phys Eng Sci

Department of Physics, Centre for the Physics of Materials, McGill University, 3600 Rue University, Montreal, Quebec, Canada H3A 2T8.

Published: February 2018

We extend the three-point XPFC model of Seymour & Provatas (Seymour & Provatas 2016 , 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 (Greenwood 2011 , 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'.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5784101PMC
http://dx.doi.org/10.1098/rsta.2017.0211DOI Listing

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