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3(111) and 5(0-13) grain boundaries of 
-ironEbihara, Kenichi; Suzudo, Tomoaki
Metals, 12(4), p.662_1 - 662_10, 2022/04
Times Cited Count：4 Percentile：29.86(Materials Science, Multidisciplinary)Phosphorus atoms in steels accumulate at grain boundaries via thermal and/or irradiation effects and induce grain boundary embrittlement. Quantitative prediction of phosphorus segregation at grain boundaries under various temperature and irradiation conditions is therefore essential for preventing embrittlement. To develop a model of grain boundary phosphorus segregation in -iron, we studied the migration of a phosphorus atom in two types of symmetrical tilt grain boundaries (3[1-10](111) and 5[100](0-13) grain boundaries) using molecular dynamics simulations with an embedded atom method potential. The results revealed that, in the 3 grain boundary, phosphorus atoms migrate three-dimensionally mainly in the form of interstitial atoms, whereas in the 5 grain boundary, these atoms migrate one-dimensionally mainly via vacancy-atom exchanges. Moreover, de-trapping of phosphorus atoms and vacancies was investigated.
5 grain boundary of -ironEbihara, Kenichi; Suzudo, Tomoaki
Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.65 - 69, 2020/10
Phosphorus (P) is known as one of the elements which cause the grain boundary (GB) embrittlement in steels and its GB segregation is promoted by the increase of vacancies and self-interstitial atoms due to irradiation. Thus we have been developing the rate-theory model for estimating GB P segregation under several temperatures and irradiation conditions. Because the model does not include the trapping and de-trapping processes properly, however, the model cannot calculate GB P coverage which is measured by experiments. As for the de-trapping process, so far, we have considered the migration of a P atom in the GB region of 3 symmetrical tilt GB using molecular dynamics (MD). In the current study, we also simulated the P migration in 5 GB using MD and compared the result with that of 3. As a result, at 800K, it was found that a P atom cannot migrate in 5 without vacancies while a P atom can migrate between iron atoms in 3.
-ironEbihara, Kenichi; Suzudo, Tomoaki
TMS 2020; 149th Annual Meeting & Exhibition Supplemental Proceedings, p.995 - 1002, 2020/02
Times Cited Count：1 Percentile：52.43(Materials Science, Multidisciplinary)Phosphorus (P) is known as an element which causes grain boundary (GB) embrittlement in steels. In addition, GB P segregation is promoted by the increase of vacancies and self interstitial atoms due to irradiation. Thus, the diffusion rate theory model for estimating irradiation-induced GB P segregation has been developed based on the atomic processes. Since the present model does not include the trapping and de-trapping processes at GBs, however, it cannot calculate the value which is directly compared with experimental results. In this study, we simulated the migration of a P atom in the 3(111) symmetrical tilt GB. In addition, by tracking the migration of the P atom, the diffusion barrier energy was evaluated. As a result, the diffusion barrier energy was almost the same as the P segregation energy of an interstitial site in the GB, and it was found that P atoms migrate via interstitial sites in the GB.
