|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Simulation of Phosphorous Migration to Grain-boundary by Molecular Dynamics
||Ken-ichi Ebihara, Tomoaki Suzudo, Masatake Yamaguchi
|On-Site Speaker (Planned)
Phosphorus(P) causes Grain-boundary(GB) embrittlement that is considered as one factor of ductile-brittle transition in reactor pressure vessel steels. While the prediction of GB P segregation is desired, the detailed process of P segregation to GB is still unclear. We studied the process of P segregation to GB by simulating the migration of a mixed interstitial dumbbell(MID), an octahedral interstitial P atom(octP) and a P-vacancy(V) complex using a molecular dynamics method. As a result, it was found that the P atom of them became a substitutional atom before they reach the GB. The dissociating SIA or V only was absorbed by the GB. In addition, the substitutional P atom migrated toward the GB by interacting successively with SIAs or Vs which come to its nearest-neighbor site one after another. Therefore, we think that the picture that MIDs, octPs and P-V complexes transport P atoms to GB directly should be reconsidered.
||Planned: Supplemental Proceedings volume