| Interfacial potential approach for Ag/ZnO （0001） interfaces |
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| 引用本文： | 宋宏权,申江,钱萍,陈难先.Interfacial potential approach for Ag/ZnO （0001） interfaces[J].中国物理 B,2014(12):380-385. |
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| 作者姓名： | 宋宏权 申江 钱萍 陈难先 |
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| 作者单位： | Institute of Applied Physics, Beijing University of Science and Technology;School of Physics and Mechanical & Electrical Engineering, Zhoukou Normal University;Department of Physics, Tsinghua University |
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| 基金项目： | Project supported by the National Natural Science Foundation of China(Grant No.50971024);the National Key Basic Research Program of China(Grant No.2011CB606401) |
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| 摘 要： | Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen–M ¨obius inversion method. We focus on the interface structure of the metal（111）/Zn O（0001）in this work. The interfacial potentials of Ag–Zn and Ag–O are obtained. These potentials can be used to solve some problems about Ag/Zn O interfacial structure. Three metastable interfacial structures are investigated in order to check these potentials. Using the interfacial potentials we study the procedure of interface fracture in the Ag/Zn O（0001） interface and discuss the change of the energy, stress, and atomic structures in tensile process. The result indicates that the exact misfit dislocation reduces the total energy and softens the fracture process. Meanwhile, the formation and mobility of the vacancy near the interface are observed.
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| 关 键 词： | 接口界面 氧化锌 银 界面结构 断裂过程 界面系统 反演方法 拉伸过程 |
Interfacial potential approach for Ag/ZnO (0001) interfaces |
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| Song Hong-Quan;Shen Jiang;Qian Ping;Chen Nan-Xian.Interfacial potential approach for Ag/ZnO (0001) interfaces[J].Chinese Physics B,2014(12):380-385. |
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| Authors: | Song Hong-Quan;Shen Jiang;Qian Ping;Chen Nan-Xian |
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| Affiliation: | Song Hong-Quan;Shen Jiang;Qian Ping;Chen Nan-Xian;Institute of Applied Physics, Beijing University of Science and Technology;School of Physics and Mechanical & Electrical Engineering, Zhoukou Normal University;Department of Physics, Tsinghua University; |
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| Abstract: | zinc oxide interfacial potential inversion method misfit dislocation |
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| Keywords: | zinc oxide interfacial potential inversion method misfit dislocation |
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