Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene
文献类型：期刊论文
| 作者 | Wu JT(吴江涛) ; Wei YJ(魏宇杰)
|
| 刊名 | JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
 |
| 出版日期 | 2013-06 |
| 卷号 | 61期号:6页码:1421-1432 |
| 通讯作者邮箱 | yujie_wei@Inm.imech.ac.cn |
| 关键词 | Polycrystalline graphene Grain misorientation Grain boundary rotation Disclination Density functional theory calculation |
| ISSN号 | 0022-5096 |
| 产权排序 | [Wu, Jiangtao; Wei, Yujie] Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China |
| 通讯作者 | Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China |
| 中文摘要 | 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. |
| 学科主题 | 固体力学 |
| 分类号 | 一类 |
| 收录类别 | SCI ; EI |
| 资助信息 | Chinese Academy of Sciences (CAS); National Natural Science Foundation of China (NSFC) [11021262]; MOST 973 of China [2012BC937500] |
| 原文出处 | http://dx.doi.org/10.1016/j.jmps.2013.01.008 |
| 语种 | 英语 |
| WOS记录号 | WOS:000318579500010 |
| 公开日期 | 2013-03-06 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/46986]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Wu JT,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.(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. |
入库方式： OAI收割
来源：力学研究所
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