Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity
文献类型：期刊论文
| 作者 | Wang LH(王连红) ; Shu YH(舒勇华); Liu C(刘崇); Zhang J(张俊); Fan J(樊菁)
|
| 刊名 | SOLID STATE IONICS
 |
| 出版日期 | 2013-02-07 |
| 卷号 | 232页码:123-128 |
| 通讯作者邮箱 | jfan@imech.ac.cn |
| 关键词 | Molecular dynamics Oxygen Temperature Diffusion Anisotropic |
| ISSN号 | 0167-2738 |
| 产权排序 | [Liu, Chong; Zhang, Jun; Wang, Lianhong; Shu, Yonghua; Fan, Jing] Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China |
| 通讯作者 | Fan, J (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China. |
| 中文摘要 | The oxygen diffusion in YBa2Cu3O7−δ (YBCO) at different temperatures and oxygen contents is explored by molecular dynamics simulations. At low temperatures, the diffusivity of oxygen ions in YBCO is found to be strongly dependent on the lattice site. It is shown that the oxygen ions in Cu-O chains diffuse much faster than that in Ba-O layers and Cu-O planes. However, when temperature is increased, the diffusivity becomes less sensitive to lattice site. Moreover, distinct anisotropy is also observed for the oxygen diffusion on different lattice sites. By explicitly calculating directional mean square displacement, we show that the oxygen ions in the Cu-O planes and Ba-O layers are similarly more prone to diffuse along the c axis direction while in the Cu-O chains the oxygen ions are more likely to migrate along the ab plane. As temperature increases from 700 to 1100 K, the diffusion anisotropies decrease. The underlying microscopic origins for the above peculiarities of oxygen diffusion are analyzed. |
| 学科主题 | 流体力学 |
| 分类号 | Q3 |
| 收录类别 | SCI ; EI |
| 资助信息 | National Natural Science Foundation of China [10921062, 11002147] |
| 原文出处 | http://dx.doi.org/10.1016/j.ssi.2012.11.022 |
| 语种 | 英语 |
| WOS记录号 | WOS:000315253200015 |
| 公开日期 | 2013-03-25 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/47100]  |
| 专题 | 力学研究所_高温气体动力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Wang LH,Shu YH,Liu C,et al. Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity[J]. SOLID STATE IONICS,2013,232:123-128. |
| APA | Wang LH,Shu YH,Liu C,Zhang J,&Fan J.(2013).Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity.SOLID STATE IONICS,232,123-128. |
| MLA | Wang LH,et al."Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity".SOLID STATE IONICS 232(2013):123-128. |
入库方式： OAI收割
来源：力学研究所
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