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First-principles Calculations of Phonon and Thermodynamic Properties of Hydrogen Storage α-LaNi5H

Published online by Cambridge University Press:  31 January 2011

Shigeki Saito ,
Masahiko Katagiri ,
Vasileios Tserolas ,
Jun Nakamura ,
Hidehiro Onodera  and
Hiroshi Ogawa
Shigeki Saito
Affiliation:
SAITO.Shigeki@nims.go.jp, National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Japan
Masahiko Katagiri
Affiliation:
katagiri.masahiko@nims.go.jpmasa.katagiri@nifty.com, National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Ibaraki, Japan
Vasileios Tserolas
Affiliation:
tserolas.vasileios@nims.go.jp, National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Ibaraki, Japan
Jun Nakamura
Affiliation:
NAKAMURA.Jun@nims.go.jp, National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Ibaraki, Japan
Hidehiro Onodera
Affiliation:
onodera.hidehiro@nims.go.jp, National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Ibaraki, Japan
Hiroshi Ogawa
Affiliation:
h.ogawa@aist.go.jp, National Institute of Advanced Industrial Science and Technology, Research Institute for Computational Science, Tsukuba, Japan
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Abstract

The phonon distribution of hydrogen storage α-LaNi5H with 4h, 6m, 12n, and 12o interstitial hydrogen was calculated by using first-principles potential surfaces with a 2×2×2 supercell model in order to investigate structural and thermodynamic properties. Frequency shifts due to the phonon contribution from the internal energies of 12n < 6m < 12o < 4h appeared in specific modes originating from interstitial hydrogen and in the upper-edge modes with nickel-lattice motion. The thermodynamic stability of 12n interstitial hydrogen in α-LaNi5H due to the wide XZ storage space can be explained by its phonon amplitudes and the charge density around nickel-bonded hydrogen.

Keywords

LaNisimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1216: Symposium W – Hydrogen Storage Materials , 2009 , 1216-W03-01
Copyright
Copyright © Materials Research Society 2010

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