Accurate mesoscale simulation for oxygen vacancy diffusion in BaTiO<sub>3</sub> by kinetic Monte Carlo method via free energy multicanonical sampling

Presentation information

Oral Session

D. Frontiers of Advanced Electronic Materials » [D-3] Defect Functionalized Energy and Electronic Materials

Thu. Dec 16, 2021 1:30 PM - 3:30 PM Room M (G312+313)

Chair: Tomofumi Tada (Kyushu University), Peter Sushko (Pacific Northwest National Laboratory)

3:15 PM - 3:30 PM

*Tomofumi Tada^1,2, Masaaki Araidai³ (1. Tokyo Inst. of Tech. (Japan), 2. Kyushu Univ. (Japan), 3. Nagoya Univ. (Japan))

Keywords:Ionic diffusion, Barium titanate, kinetic Monte Carlo, Multicanonical Monte Carlo

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