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5(012) tilt grain boundaryYamaguchi, Masatake; Shiga, Motoyuki; Kaburaki, Hideo
Journal of the Physical Society of Japan, 73(2), p.441 - 449, 2004/02
Times Cited Count：23 Percentile：71.32(Physics, Multidisciplinary)The electronic structures of 5(012) symmetrical tilt grain boundary (GB) and (012) free surface (FS) systems for nickel including hydrogen are calculated by the full-potential linearized augmented plane wave method with the generalized gradient approximation. The difference of the binding energies between the 5(012)GB/FS site and the inner bulk site is obtained as the GB/FS segregation energy, and the difference between GB and FS segregation energies as the embrittling potency energy. The segregation position of hydrogen atom is determined by the force minimization. We find that hydrogen atom prefers 5(012)GB to inner bulk energetically by about 0.3 eV/H, while it prefers (012)FS to the GB by about 0.3-0.4 eV/H. The open space at GB may be occupied by an additional interstitial Ni atom since it increases the GB energy by only about 10%. In this case, the GB segregation energy of hydrogen reduces, which makes the segregation difficult. The calculated zero-point energies of hydrogen at inner bulk, GB, and FS sites are within 0.12-0.16eV/H.
Yamaguchi, Masatake; Kaburaki, Hideo; Freeman, A. J.*
Physical Review B, 69(4), p.045408_1 - 045408_6, 2004/01
Times Cited Count：13 Percentile：53.95(Materials Science, Multidisciplinary)Multilayer relaxation at high-index Cu(hkl) (hkl = 511, 320, and 410) stepped surfaces were determined by the first-principles all-electron full-potential linearized augmented plane wave (FLAPW) method within the framework of the local density approximation (LDA) and the generalized gradient approximation (GGA). The calculated relaxation of the interlayer distances, obtained by a geometry optimization procedure that minimizes the force on each atom, were compared with low energy electron diffraction (LEED) analysis of experimental data. In the case of Cu(511), the calculated results are in good agreement with the LEED analyses. On the other hand, for Cu(320) and Cu(410), there are large differences that may be understood from the fact that the LEED analyses of experiments consider up to only three or four layers from the surface, and that whereas even the fifth or sixth layers show large relaxation in our calculations. Our results suggest a reanalysis of the LEED data with the inclusion of more layers.
Tokiwa, Yoshifumi; Harima, Hisatomo*; Aoki, Dai*; Nogiri, Sayaka*; Murakawa, Masao*; Miyake, Kosaku*; Watanabe, Narumi*; Settai, Rikio*; Inada, Yoshihiko*; Sugawara, Hitoshi*; et al.
Journal of the Physical Society of Japan, 69(4), p.1105 - 1112, 2000/04
Times Cited Count：21 Percentile：71.85(Physics, Multidisciplinary)no abstracts in English
Fe
B and GdFeX(X=-,B,C,N) by the full-potential linearized augmented plane wave methodYamaguchi, Masatake; Asano, S.*
Physica B; Condensed Matter, 254(1-2), p.73 - 83, 1998/00
Times Cited Count：3 Percentile：22.1(Physics, Condensed Matter)no abstracts in English
