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Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene
Wu JT(吴江涛); Wei YJ(魏宇杰); Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China
2013-06
发表期刊JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
卷号61期号:6页码:1421-1432
ISSN0022-5096
摘要In two-dimensional polycrystalline graphene, two angular degrees of freedom (DOF) are needed to define a general grain boundary (GB): the misorientation of two grains and the rotation of the boundary line. Via both molecular dynamics simulations and theoretical analysis, we see that the density of GB defects strongly depends on grain misorientation but is insensitive to GB rotation. And reveal the dependence of mechanical properties on grain misorientation and GB rotation in polycrystalline graphene. We find that the dependence of GB normal strength on grain misorientation and GB rotation in graphene stems from the superposition of the stress field induced by a pentagon-heptagon pair itself to that from the interaction between the other defects and the one under consideration. Based on MD simulations and ab initio calculations, we show that failure starts from the bond shared by hexagon-heptagon rings. We then apply continuum mechanics to explain the dependence of GB normal strength on the two angular DOF in graphene with pentagon-heptagon rings. The investigation showed here supplies valuable guidance to develop multiscale and multiphysics models for graphene.
关键词Polycrystalline Graphene Grain Misorientation Grain Boundary Rotation Disclination Density Functional Theory Calculation
学科领域固体力学
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收录类别SCI ; EI
语种英语
WOS记录号WOS:000318579500010
项目资助者Chinese Academy of Sciences (CAS); National Natural Science Foundation of China (NSFC) [11021262]; MOST 973 of China [2012BC937500]
课题组名称LNM微结构计算力学(筹)
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文献类型期刊论文
条目标识符http://dspace.imech.ac.cn/handle/311007/46986
专题非线性力学国家重点实验室
通讯作者Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China
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Wu JT,Wei YJ,Wei, YJ . Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene[J]. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS,2013,61(6):1421-1432.
APA Wu JT,Wei YJ,&Wei, YJ .(2013).Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene.JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS,61(6),1421-1432.
MLA Wu JT,et al."Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene".JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS 61.6(2013):1421-1432.
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