Thermal conductivity analysis of BaUO3 and BaZrO3 by semiempirical molecular dynamics simulation |
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| Affiliation: | 1. School of Nuclear Science and Technology, University of South China, Hengyang, 421001, China;2. School of Resource Environment and Safety Engineering, University of South China, Hengyang, 421001, China;1. Inorganic Functional Materials Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Nagoya, Aichi 463-8560, Japan;2. R&D Department, Anan Kasei Co., Ltd., Anan, Tokushima 774-0022, Japan;3. Materials Science Research Laboratory, Central Research Institute of Electric Power Industry (CRIEPI), Yokosuka, Kanagawa 240-0196, Japan;1. Center for Hydrogen-Fuel Cell Research Group, Korea Institute of Science and Technology, 5 Hwarangno 14-gil, Seongbuk-gu, Seoul, South Korea;2. Graduate School of Energy and Environment, Seoul National University of Science and Technology, 232 Gongneung-ro, Nowon-gu, Seoul, South Korea;1. State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;2. Shanghai Special Casting Engineering Technology Research Center, Shanghai 201605, China;1. State Key Laboratory of Advanced Special Steel, Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai, 200072, China;2. Shanghai Special Casting Engineering Technology Research Center, Shanghai, 201605, China;3. Materials Genome Institute of Shanghai University, Shanghai, 201900, China |
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| Abstract: | We performed the semiempirical molecular dynamics (MD) simulation for perovskite type BaUO3 and BaZrO3, and analyzed their thermal conductivities. The Morse-type potential function added to the Busing-Ida type potential was employed for the ionic interactions. The interatomic potential parameters were determined based on the experimental values of the lattice parameters of the perovskites. From the MD simulation, it is suggested that BaUO3 has a larger phonon scattering probability than BaZrO3, indicating that the thermal conductivity of BaUO3 is lower than that of BaZrO3. This result agrees well with the experimental data measured by the present authors. |
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