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Zhou, D.*; Zhang, X.*; Pang, X.*; Zhao, Z.*; Chen, X.*; Wei, S.*; Yang, C.*; Gong, W.; Harjo, S.; Li, R.*; et al.
Materials Research Letters (Internet), 14(6), p.689 - 698, 2026/06
Times Cited Count：1 Percentile：0.00(Materials Science, Multidisciplinary)
5 (012) symmetrical tilt grain boundary; A First-principles studyYamaguchi, Masatake; Shiga, Motoyuki; Kaburaki, Hideo
Journal of Physics; Condensed Matter, 16(23), p.3933 - 3956, 2004/06
Times Cited Count：100 Percentile：93.74(Physics, Condensed Matter)A series of non-transition elements bound to the Ni 5(012) symmetrical tilt grain boundary (GB) and the (012) free surface (FS) systems has been studied by first-principles calculation using WIEN2k code. The multilayer relaxations in presence/absence of the solutes are determined by the force minimization. The binding energies at some GB/FS/bulk sites including both interstitial and substitutional sites are calculated for all the non-transition elements between 
H and 
Rn. The GB/FS segregation energy is obtained by calculating the binding energy difference between the GB/FS site and the bulk site. The embrittling potency energy is obtained by calculating the difference between the GB and FS segregation energies based on Rice-Wang model. Our results show that most of the non-transition elements have negative GB/FS segregation energies. Here, this means that there exists a segregation site in the GB/FS. The embrittling potency energies are positive for most of the solutes. However, some exceptions like Be, B, C, and Si having negative and large embrittling potency can enhance the GB cohesion. Our results are found to be consistent with the experimental findings.
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：24 Percentile：71.07(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.
Hata, Kuniki; Nagai, Yasuyoshi*; Nishiyama, Yutaka
no journal, ,
no abstracts in English
