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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:52.07(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:14.66(Materials Science, Multidisciplinary)Tsugawa, Kiyoto*; Hayakawa, Sho*; Okita, Taira*; Aichi, Masaatsu*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Computational Materials Science, 215, p.111806_1 - 111806_8, 2022/12
Times Cited Count:2 Percentile:29.01(Materials Science, Multidisciplinary)Tsugawa, Kiyoto*; Hayakawa, Sho*; Iwase, Yuki*; Okita, Taira*; Suzuki, Katsuyuki*; Itakura, Mitsuhiro; Aichi, Masaatsu*
Computational Materials Science, 210, p.111450_1 - 111450_9, 2022/07
Times Cited Count:8 Percentile:75.5(Materials Science, Multidisciplinary)Terayama, Satoshi*; Iwase, Yuki*; Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Computational Materials Science, 195, p.110479_1 - 110479_12, 2021/07
Times Cited Count:9 Percentile:57.69(Materials Science, Multidisciplinary)Hayakawa, Sho*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Journal of Materials Science, 54(17), p.11509 - 11525, 2019/09
Times Cited Count:15 Percentile:56.33(Materials Science, Multidisciplinary)Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Kawabata, Tomoya*; Suzuki, Katsuyuki*
Journal of Materials Science, 54(16), p.11096 - 11110, 2019/08
Times Cited Count:11 Percentile:42.21(Materials Science, Multidisciplinary)Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Philosophical Magazine, 98(25), p.2311 - 2325, 2018/06
Times Cited Count:8 Percentile:40.77(Materials Science, Multidisciplinary)We conduct kinetic Monte Carlo simulations for the conservative climb motion of a cluster of self-interstitial atoms towards another SIA cluster in BCC Fe; the conservative climb velocity is inversely proportional to the fourth power of the distance between them, as per the prediction based on Einstein's equation. The size of the climbing cluster significantly affects its conservative climb velocity, while the size of the cluster that originates the stress field does not. The activation energy for the conservative climb is considerably greater than that derived in previous studies and strongly dependent on the climbing cluster size.
Hayakawa, Sho; Okita, Taira*; Itakura, Mitsuhiro; Haixuan, X.*; Osetsky, Y.*
no journal, ,
In this research we have constructed an atomistic model of three-dimensional motion of an interstitial cluster via a conservative climb toward a dislocation, which is a key process for void swelling, one of the serious material degradation for nuclear power plant. We also conducted a comparison of results obtained by the model with that by the molecular dynamics. Details of the prediction model and the comparison results will be given in the presentation. This study leads to provide new atomistic insight about the three-dimensional motion of an interstitial cluster, which had been unclear for a long time, and would certainly contribute to the prediction model of mechanical property degradation of nuclear materials.
Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Haixuan, X.*; Osetsky, Y.*
no journal, ,
no abstracts in English