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Journal Articles

Molecular dynamics study of phosphorus migration in $$Sigma$$5 grain boundary of $$alpha$$-iron

Ebihara, 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 $$Sigma$$3 symmetrical tilt GB using molecular dynamics (MD). In the current study, we also simulated the P migration in $$Sigma$$5 GB using MD and compared the result with that of $$Sigma$$3. As a result, at 800K, it was found that a P atom cannot migrate in $$Sigma$$5 without vacancies while a P atom can migrate between iron atoms in $$Sigma$$3.

Journal Articles

Molecular dynamics simulations of phosphorus migration in a grain boundary of $$alpha$$-iron

Ebihara, Kenichi; Suzudo, Tomoaki

TMS 2020; 149th Annual Meeting & Exhibition Supplemental Proceedings, p.995 - 1002, 2020/02

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 $$Sigma$$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.

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