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Self-diffusion of sodium ion in sodium chloride
Affiliation:1. Department of Science and Environmental Studies, The Hong Kong Institute of Education, Hong Kong, China;2. Research Institute Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou 350002, China;3. Key Lab of Aerosol Chemistry & Physics and State Key Lab of Loess and Quaternary Geology, Institute of Earth Environment, Chinese Academy of Sciences, Xi’an 710075, China;1. Department of Nanotechnology and Advanced Materials Engineering & Sejong Battery Institute, Sejong University, Seoul, 05006, South Korea;2. Department of Chemical Engineering, Iwate University, Iwate, 020-8551, Japan;1. School of Mechanical Engineering, Sungkyunkwan University, Suwon 16419, South Korea;2. Nano-Convergence Manufacturing Systems Research Division, Korea Institute of Machinery and Materials;3. School of Chemical Engineering, Sungkyunkwan University, Suwon 16419, Republic of Korea;1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Hubei, Wuhan 430070, China;2. WUT Powerful Energy Co., Ltd., Hubei, Wuhan 430223, China;3. Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory, Xianhu Hydrogen Valley, Foshan 528200, China
Abstract:The problem of cation self-diffusion in NaCl for a single vacancy mechanism is attempted using a reaction coordinate approach employing the phonons in the system. The vacancy is given an active role by estimating the displacements of its nearest neighbour Cl ions in the environment of the vacancy through the lattice Green's functions and the t matrix formalism. The jump frequency and the isotope effect estimated by this approach agree well with the experimentally deduced values.
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