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Suzudo, Tomoaki; Tsuru, Tomohito
AIP Advances (Internet), 11(6), p.065012_1 - 065012_7, 2021/06
Times Cited Count：4 Percentile：35.58(Nanoscience & Nanotechnology)In the current study, we analyzed the self-interstitial atoms (SIAs) in BCC molybdenum (Mo) and tungsten (W) in comparison with other BCC transition metals utilizing first-principles method; particularly, we focused on uncommon dumbbells, whose direction are inclined from 
111
toward 110 on the {110} plane. Such a direction is not stable neither in the group 5 BCC metals (i.e., vanadium, niobium, and tantalum) nor in 
-iron. Our first-principles relaxation simulations indicated that inclined dumbbells were more energetically-favored than common 111 dumbbells in Mo, while this is not necessarily the case for W. However, under a certain degree of lattice strain, such as shear or expansive strain, could make inclined dumbbells more favored also in W, suggesting that the lattice strain can substantially influence the migration barrier of SIAs in these metals because inclined dumbbells generally have a larger migration barrier than 111 dumbbells.
-Iron Using First-Principles-Based Kinetic Monte CarloEbihara, Kenichi; Suzudo, Tomoaki; Yamaguchi, Masatake
Materials Transactions, 58(1), p.26 - 32, 2017/01
Times Cited Count：8 Percentile：38.12(Materials Science, Multidisciplinary)In order to evaluate grain boundary (GB) phosphorous (P) segregation in nuclear reactor pressure vessel steels under irradiation, the rate-theory model based on first-principles calculations is developed. In this study, we evaluated the diffusion coefficient of the mixed interstitial dumbbell of a P atom and an iron(Fe) atom using a kinetic Monte Carlo (kMC) simulation based on first-principles calculations. The evaluated diffusion coefficient was almost the same with the diffusion coefficient of P atoms which migrate via octahedral interstitial sites, and was much faster than that for P transport by vacancies. Furthermore, from the simulation of the irradiation induced GB P segregation using the model which was modified to include P atoms of octahedral interstitial sites, it was found that the boundary condition at GB is not valid for P atoms of octahedral interstitial sites
*; *; *; *; Hasegawa, Makoto; Hirano, Koichiro
JNC TY9400 2000-007, 50 Pages, 2000/03
JNC-TY9400-2000-007.pdf:1.29MB
no abstracts in English
Arai, Yasuo; Omichi, Toshihiko
Nihon Genshiryoku Gakkai-Shi, 33(8), p.757 - 760, 1991/08
no abstracts in English
Akabori, Mitsuo; Shiba, Koreyuki
Journal of Nuclear Science and Technology, 23(7), p.594 - 601, 1986/00
Times Cited Count：3 Percentile：40.87(Nuclear Science & Technology)no abstracts in English
; ;
Journal of the Physical Society of Japan, 55(8), p.2676 - 2686, 1986/00
Times Cited Count：17 Percentile：72.48(Physics, Multidisciplinary)no abstracts in English
*; Ozawa, K.
Nihon Kessho Gakkai-Shi, 20(4), p.199 - 209, 1978/00
no abstracts in English
