Interfacial potential approach for Ag/ZnO (0001) interfaces

doi:10.1088/1674-1056/23/12/126801

›› 2014, Vol. 23 ›› Issue (12): 126801-126801.doi: 10.1088/1674-1056/23/12/126801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Interfacial potential approach for Ag/ZnO (0001) interfaces

宋宏权^{a c}, 申江^a, 钱萍^a, 陈难先^b

a Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;
b Department of Physics, Tsinghua University, Beijing 100084, China;
c School of Physics and Mechanical & Electrical Engineering, Zhoukou Normal University, Zhoukou 466001, China

收稿日期:2014-05-04 修回日期:2014-07-16 出版日期:2014-12-15 发布日期:2014-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50971024) and the National Key Basic Research Program of China (Grant No. 2011CB606401).

Interfacial potential approach for Ag/ZnO (0001) interfaces

Song Hong-Quan (宋宏权)^{a c}, Shen Jiang (申江)^a, Qian Ping (钱萍)^a, Chen Nan-Xian (陈难先)^b

a Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;
b Department of Physics, Tsinghua University, Beijing 100084, China;
c School of Physics and Mechanical & Electrical Engineering, Zhoukou Normal University, Zhoukou 466001, China

Received:2014-05-04 Revised:2014-07-16 Online:2014-12-15 Published:2014-12-15
Contact: Song Hong-Quan E-mail:shq.zknu@foxmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50971024) and the National Key Basic Research Program of China (Grant No. 2011CB606401).

摘要/Abstract

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–Möbius inversion method. We focus on the interface structure of the metal (111)/ZnO (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/ZnO 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/ZnO (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.

关键词: zinc oxide, interfacial potential, inversion method, misfit dislocation

Abstract: Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen–Möbius inversion method. We focus on the interface structure of the metal (111)/ZnO (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/ZnO 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/ZnO (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.

Key words: zinc oxide, interfacial potential, inversion method, misfit dislocation

中图分类号: (Solid surfaces and solid-solid interfaces: structure and energetics)

68.35.-p

68.55.-a (Thin film structure and morphology) 68.35.Ct (Interface structure and roughness) 68.35.Ja (Surface and interface dynamics and vibrations)

宋宏权, 申江, 钱萍, 陈难先. Interfacial potential approach for Ag/ZnO (0001) interfaces[J]. , 2014, 23(12): 126801-126801.

Song Hong-Quan (宋宏权), Shen Jiang (申江), Qian Ping (钱萍), Chen Nan-Xian (陈难先). Interfacial potential approach for Ag/ZnO (0001) interfaces[J]. Chin. Phys. B, 2014, 23(12): 126801-126801.

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Interfacial potential approach for Ag/ZnO (0001) interfaces

Interfacial potential approach for Ag/ZnO (0001) interfaces

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