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

被引：15
|
作者：
Elder, K. L. M. [1 ]
Seymour, M. [1 ]
Lee, M. [1 ]
Hilke, M. [1 ]
Provatas, N. [1 ]
机构：
[1] McGill Univ, Dept Phys, Ctr Phys Mat, 3600 Rue Univ, Montreal, PQ H3A 2T8, Canada
来源：
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 2018年 / 376卷 / 2113期
关键词：
graphene; phase-field crystal modelling; dendritic structures; COPPER; GROWTH; HYDROGEN; DYNAMICS;
D O I：
10.1098/rsta.2017.0211
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
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'.
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页数：13
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