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	Interfacial potential approach for Ag/ZnO (0001) interfaces
	Song HQ(宋宏权) ; Shen J(申江) ; Qian P(钱萍) ; Chen NX(陈难先) ; Song Hong-Quan ; Shen Jiang ; Qian Ping ; Chen Nan-Xian
	2016-03-30 ; 2016-03-30
关键词	zinc oxide interfacial potential inversion method misfit dislocation TN304.21
其他题名	Interfacial potential approach for Ag/ZnO (0001) interfaces
中文摘要	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.; 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.
语种	英语 ; 英语
内容类型	期刊论文
源URL	[http://ir.lib.tsinghua.edu.cn/ir/item.do?handle=123456789/146066]
专题	清华大学
推荐引用方式 GB/T 7714	Song HQ,Shen J,Qian P,et al. Interfacial potential approach for Ag/ZnO (0001) interfaces[J],2016, 2016.
APA	宋宏权.,申江.,钱萍.,陈难先.,Song Hong-Quan.,...&Chen Nan-Xian.(2016).Interfacial potential approach for Ag/ZnO (0001) interfaces..
MLA	宋宏权,et al."Interfacial potential approach for Ag/ZnO (0001) interfaces".(2016).

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