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3(111) symmetrical tilt grain boundary in 
-ironEbihara, Kenichi; Suzudo, Tomoaki
Modelling and Simulation in Materials Science and Engineering, 26(6), p.065005_1 - 065005_10, 2018/09
Times Cited Count：4 Percentile：20.17(Materials Science, Multidisciplinary)Irradiation-induced grain boundary phosphorus segregation is an important factor for estimating the embrittlement of nuclear reactor pressure vessel steels, but the physical process of phosphorus migration to grain boundaries is still unclear. We numerically studied phosphorus migration toward 3(111) symmetrical tilt grain boundary in -iron using molecular dynamics. We found that, in the vicinity of the grain boundary within 
1 nm distance, an iron-phosphorus mixed dumbbell and an octahedral interstitial phosphorus atom push a self-interstitial atom into the grain boundary, and the phosphorus atom becomes a substitutional atom. A phosphorus vacancy complex in the region also becomes dissociated, and the vacancy is absorbed in the grain boundary without dragging phosphorus. The results claim that a novel view of the segregation process is required.
Takahashi, Yoshio*; Kimura, Takaumi; Minai, Yoshitaka*
Geochimica et Cosmochimica Acta, 66(1), p.1 - 12, 2002/01
Times Cited Count：63 Percentile：73.51(Geochemistry & Geophysics)no abstracts in English
Pinak, M.
Journal of Computational Chemistry, 22(15), p.1723 - 1731, 2001/11
Times Cited Count：3 Percentile：21.87(Chemistry, Multidisciplinary)no abstracts in English
Takahashi, Yoshio*; Kimura, Takaumi; Kato, Yoshiharu; Minai, Yoshitaka*
Environmental Science & Technology, 33(22), p.4016 - 4021, 1999/00
Times Cited Count：46 Percentile：74.45(Engineering, Environmental)no abstracts in English
Asano, Masaharu; Yoshida, Masaru; Omichi, Hideki; Yamanaka, Hidetoshi*
Maku, 17(4), p.216 - 227, 1992/07
no abstracts in English
Kaetsu, Isao; ; Asano, Masaharu; *; *; *; *; *; *; *; et al.
Jinko Zoki, 13(3), p.1168 - 1171, 1984/00
no abstracts in English
-globulin-drug delivery composites made by radiation after melt-pressingAsano, Masaharu; ; Kaetsu, Isao; *; *; *
Kobunshi Rombunshu, 40(9), p.525 - 530, 1983/00
Times Cited Count：5 Percentile：38.39(Polymer Science)no abstracts in English
-benzyl L-aspartate and -methyl L-glutamate for the controlled release of testosteroneAsano, Masaharu; ; Kaetsu, Isao; *; *
Makromol.Chem., 184(9), p.1761 - 1770, 1983/00
no abstracts in English
JAERI-M 8766, 110 Pages, 1980/03
no abstracts in English
Kaetsu, Isao; ; ; *; *
Biomaterials, 1(1), p.17 - 22, 1980/00
Times Cited Count：16 Percentile：69.27(Engineering, Biomedical)no abstracts in English
Ebihara, Kenichi; Suzudo, Tomoaki; Yamaguchi, Masatake
no journal, ,
Phosphorus is known as an element which causes the ductile-brittle transition in reactor pressure vessel steels. In the migration simulation of phosphorus grain-boundary segregation using molecular dynamics, a mixed dumbbell, an interstitial P atom, and a vacancy-phosphorus complex cannot reach a grain-boundary directly. It was found that the cause of the phenomena is explained by thermal fluctuation of the grain-boundary and the energy stability of the defects. It indicates the modification of the conventional idea of the process for grain boundary segregation.
