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

abstract

• We extend the three-point XPFC model of Seymour & Provatas (Seymour & Provatas 2016 Phys. Rev. B 93 , 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. B 84 , 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’.

authors

• Elder, KLM
• Seymour, M
• Lee, M
• Hilke, M
• Provatas, Nikolas

status

• published 

publication date

• February 28, 2018

has subject area

• General Science & Technology (Science Metrix)

published in

• Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences  Journal

keywords

• dendritic structures
• graphene
• phase-field crystal modelling

Digital Object Identifier (DOI)

• 10.1098/rsta.2017.0211

start page

• 20170211

end page

• 20170211

volume

• 376

issue

• 2113