Effect of H-Atom on Local Structure in Ni-Zr-NbAmorphous Alloy

• Authors: N. Fujima , T. Hoshino , M. Fukuhara
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

61.43.Dq; 61.43.Bn; 71.23.Cq; 71.15.Mb

Discipline

• 61.43.Bn: Structural modeling: serial-addition models, computer simulation
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.23.Cq: Amorphous semiconductors, metallic glasses, glasses
• 61.43.Dq: Amorphous semiconductors, metals, and alloys

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 128
• Issue: 4
• Pages: 709-713

Dates

published

2015-10

Contributors

author

N. Fujima

• Department of Electronics and Material Science, Shizuoka University, Naka-ku Hamamatsu 432-8561, Japan

author

T. Hoshino

• Department of Electronics and Material Science, Shizuoka University, Naka-ku Hamamatsu 432-8561, Japan

author

M. Fukuhara

• New Industry Creation Hatchery Center, Tohoku University, Tagajyo 985-8589, Japan

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Identifiers

DOI

10.12693/APhysPolA.128.709