2022年4月13日
Molecular Dynamics Study of Phosphorus Migration in Σ3(111) and Σ5(0-13) Grain Boundaries of α-Iron
Metals
- ,
- 巻
- 12
- 号
- 4
- 開始ページ
- 662
- 終了ページ
- 662
- 記述言語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.3390/met12040662
- 出版者・発行元
- MDPI AG
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 α-iron, we studied the migration of a phosphorus atom in two types of symmetrical tilt grain boundaries (Σ3[1-10](111) and Σ5[100](0-13) grain boundaries) using molecular dynamics simulations with an embedded atom method potential. The results revealed that, in the Σ3 grain boundary, phosphorus atoms migrate three-dimensionally mainly in the form of interstitial atoms, whereas in the Σ5 grain boundary, these atoms migrate one-dimensionally mainly via vacancy-atom exchanges. Moreover, de-trapping of phosphorus atoms and vacancies was investigated.
- ID情報
-
- DOI : 10.3390/met12040662
- eISSN : 2075-4701