Molecular Dynamics Study of Phosphorus Migration in Sigma 3(111) and Sigma 5(0-13) Grain Boundaries of alpha-Iron

K Ebihara and T Suzudo, METALS, 12, 662 (2022).

DOI: 10.3390/met12040662

Phosphorus atoms in steels accumulate at grain boundaries via thermal and irradiation effects and induce grain boundary embrittlement, which is experimentally confirmed by an increase in the ductile-brittle transition temperature. Quantitative prediction of phosphorus segregation at grain boundaries under various temperature and irradiation conditions is essential for preventing embrittlement. To develop a model of grain boundary phosphorus segregation in a-iron, we studied the migration of a phosphorus atom in two types of symmetrical tilt grain boundaries (Sigma 31-10(111) and Sigma 5100(0-13) grain boundaries) using molecular dynamics simulations with an embedded atom method potential. The results revealed that, in the Sigma 3 grain boundary, phosphorus atoms migrate three-dimensionally mainly in the form of interstitial atoms, whereas in the Sigma 5 grain boundary, these atoms migrate one-dimensionally mainly via vacancy-atom exchanges. Moreover, de-trapping of phosphorus atoms and vacancies was investigated.

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