Materials Research Meeting 2021

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Oral Session

A. New Materials Methodology for Next-Generation » [A-4] New Methodology for Developing Innovative Materials

[A4-O1] Slot 01

Mon. Dec 13, 2021 9:00 AM - 11:00 AM Room E (G416+417)

Chair: Shinji Tsuneyuki (Department of Physics, The University of Tokyo)

10:40 AM - 11:00 AM

[A4-O1-05] First principles statistical thermodynamics of dopant configurations and hydration behavior in Sc-doped BaZrO3

*Shusuke Kasamatsu1, Akihide Kuwabara2, Kenta Hoshino3, Junji Hyodo3, Yoshihiro Yamazaki3,4 (1. Academic Assembly (Faculty of Sci.), Yamagata Univ. (Japan), 2. Japan Fine Ceramics Center (Japan), 3. INAMORI Frontier Res. Center, Kyushu Univ. (Japan), 4. Q-PIT, Kyushu Univ. (Japan))

Keywords:first principles calculation, replica exchange Monte Carlo method, neural network, BaZrO3, solid electrolyte

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