Non-equilibrium grain boundaries with excess energy in graphene

被引：24
|
作者：
Romanov, A. E. [1 ,2 ]
Kolesnikova, A. L. [1 ,3 ]
Orlova, T. S. [1 ,2 ]
Hussainova, I. [4 ]
Bougrov, V. E. [1 ]
Valiev, R. Z. [1 ,5 ]
机构：
[1] ITMO Univ, St Petersburg 197101, Russia
[2] Ioffe Phys Tech Inst, St Petersburg 194021, Russia
[3] Inst Problems Mech Engn, St Petersburg 199178, Russia
[4] Tallinn Univ Technol, EE-19086 Tallinn, Estonia
[5] Ufa State Aviat Tech Univ, Ufa 450000, Russia
来源：
CARBON | 2015年 / 81卷
关键词：
CHEMICAL-VAPOR-DEPOSITION; POLYCRYSTALLINE GRAPHENE; ELECTRONIC-PROPERTIES; ELASTIC PROPERTIES; TILT BOUNDARIES; DEFECT; TRANSPORT; ALLOYS; METALS;
D O I：
10.1016/j.carbon.2014.09.053
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Exploring an approach to grain boundary (GB) mesoscopic structure in 3D polycrystals, we develop a model description for equilibrium and non-equilibrium states of GBs in graphene. Non-equilibrium states of GBs in graphene are analyzed for the first time. On the base of this model, dependence of total energy for symmetric GBs on the misorientation angle, E(theta), in graphene was calculated. It was found that for the same average misorientation angle the energy in a non-equilibrium state of a GB in graphene can significantly exceed the energy in the equilibrium state. In graphene, the GB energy depends to a greater extent on the deviation from the equilibrium state than on the misorientation angle. It is proposed to account for the presence of non-equilibrium GBs in the explanations of unusual physical properties of graphene. (C) 2014 Elsevier Ltd. All rights reserved.
引用
收藏
页码：223 / 231
页数：9
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