| 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
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| Source Publication | JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
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| 2013-06 | |
| Volume | 61Issue:6Pages:1421-1432 |
| ISSN | 0022-5096 |
| Abstract | 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. |
| Keyword | Polycrystalline Graphene Grain Misorientation Grain Boundary Rotation Disclination Density Functional Theory Calculation |
| Subject Area | 固体力学 |
| URL | 查看原文 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000318579500010 |
| Funding Organization | Chinese Academy of Sciences (CAS); National Natural Science Foundation of China (NSFC) [11021262]; MOST 973 of China [2012BC937500] |
| Department | LNM微结构计算力学（筹） |
| Classification | 一类 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/46986 |
| Collection | 非线性力学国家重点实验室 |
| Corresponding Author | Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China |
| Recommended Citation GB/T 7714 | 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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