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Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity
Wang LH(王连红); Shu YH(舒勇华); Liu C(刘崇); Zhang J(张俊); Fan J(樊菁); Fan, J (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China.
Source PublicationSOLID STATE IONICS
2013-02-07
Volume232Pages:123-128
ISSN0167-2738
AbstractThe 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.
KeywordMolecular Dynamics Oxygen Temperature Diffusion Anisotropic
Subject Area流体力学
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000315253200015
Funding OrganizationNational Natural Science Foundation of China [10921062, 11002147]
DepartmentLHD微尺度和非平衡流动
ClassificationQ3
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/47100
Collection高温气体动力学国家重点实验室
Corresponding AuthorFan, J (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China.
Recommended Citation
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,&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.
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