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Yamamoto, Yojiro*; Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro
Computational Materials Science, 229, p.112389_1 - 112389_9, 2023/10
Times Cited Count：1 Percentile：40.78(Materials Science, Multidisciplinary)He bubbles are characteristic microstructures under fusion reactor conditions. They approach and coalesce through their own migration, which significantly impacts the microstructure and material properties. However, these processes, which involve multiple migrations of metal atoms, cannot be treated by molecular dynamics (MD) due to its timescale limitation. In this study, self-evolving atomistic kinetic Monte Carlo (SEAKMC) was used to expand the timescale and reproduce bubble coalescences in Fe. To enhance selections of events that led to the process by avoiding trivial events with an extremely low activation energy such as tiny vibrations of a He atom or short-range displacements of the Fe atom, we introduced two algorithms into SEAKMC, a two-step saddle point search for the former measure and setting a threshold for a displacement distance of the Fe atom for the latter. Furthermore, by adding another algorithm to set an upper bound for the activation energy to prevent selections of events with an impractically high activation energy, we succeeded to reproduce the change in the configuration from dumbbell to elliptical up to a simulated time of 
s, 8 orders longer than MD timescales. The developed method is effective for analyzing microstructures of metallic materials containing light elements and is the only method that can reach timescales comparable to those of experiments.
Hayakawa, Sho*; Yamamoto, Yojiro*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Computational Materials Science, 218, p.111987_1 - 111987_10, 2023/02
Times Cited Count：1 Percentile：12.4(Materials Science, Multidisciplinary)
O
Yoshioka, Satoru*; Tsuruta, Konosuke*; Yamamoto, Tomokazu*; Yasuda, Kazuhiro*; Matsumura, Sho*; Sugiyama, Takeharu*; Oba, Yojiro; Ishikawa, Norito; Kobayashi, Eiichi*; Okudaira, Koji*
Journal of the American Ceramic Society, 103(8), p.4654 - 4663, 2020/08
Times Cited Count：4 Percentile：21.78(Materials Science, Ceramics)X-ray absorption near edge structure (XANES) and small-angle X-ray scattering (SAXS) reveal the damaged structures in MgAlO spinel induced by swift heavy ions. SAXS indicates the formation of ion tracks with cylindrical shape with a diameter of 5 nm. XANES indicates the cationic disordering between tetrahedral and octahedral sites by the irradiation. Quantitative analysis of XANES also reveals that cations preferably occupy the octahedral sites at high fluence.
Sasaki, Hirokazu*; Nishikubo, Hideo*; Nishida, Shinsuke*; Yamazaki, Satoshi*; Nakasaki, Ryusuke*; Isomatsu, Takemi*; Minato, Ryuichiro*; Kinugawa, Kohei*; Imamura, Akihiro*; Otomo, Shinya*; et al.
Furukawa Denko Jiho, (138), p.2 - 10, 2019/02
no abstracts in English
