- Tytuł:
- Effect of H-Atom on Local Structure in Ni-Zr-NbAmorphous Alloy
- Autorzy:
-
Fujima, N.
Hoshino, T.
Fukuhara, M. - Powiązania:
- https://bibliotekanauki.pl/articles/1402132.pdf
- Data publikacji:
- 2015-10
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
61.43.Dq
61.43.Bn
71.23.Cq
71.15.Mb - Opis:
- We optimize the atomic structures of icosahedral Ni₆Zr₅Nb₃ with an added H-atom in a periodic cell as a local structural model of Ni-Zr-Nb-H amorphous alloys by the first principles calculation, and identify energetically favorable H-atom sites in the local structure of the amorphous alloys. We find that a H-atom is favorably located not at tetrahedral sites in the icosahedral cluster but at octahedral sites in the region of inter-cluster. We also find that a H-atom in some tetrahedral sites induces a rearrangement of the local structure from icosahedral to fcc-like, which seems to correspond to a local crystallization in the amorphous phase. These results give a fundamental behavior of hydrogen atoms in Ni-Zr-Nb amorphous alloys and information to elucidate the mechanism of the electrical transport in the Ni-Zr-Nb amorphous alloys with H-atoms.
- Źródło:
-
Acta Physica Polonica A; 2015, 128, 4; 709-713
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł