• 文献标题:   Two-component structural phase-field crystal models for graphene symmetries
  • 文献类型:   Article
  • 作  者:   ELDER KLM, SEYMOUR M, LEE M, HILKE M, PROVATAS N
  • 作者关键词:   graphene, phasefield crystal modelling, dendritic structure
  • 出版物名称:   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY AMATHEMATICAL PHYSICAL ENGINEERING SCIENCES
  • ISSN:   1364-503X EI 1471-2962
  • 通讯作者地址:   McGill Univ
  • 被引频次:   4
  • DOI:   10.1098/rsta.2017.0211
  • 出版年:   2018

▎ 摘  要

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'.