First principles analysis on hydrogen hopping in LaNi5

Akinori Tezuka; Hao Wang; Hiroshi Ogawa; Tamio Ikeshoji

doi:10.1142/s0219581x09005621

First principles analysis on hydrogen hopping in LaNi₅

Akinori Tezuka, Hao Wang, Hiroshi Ogawa, Tamio Ikeshoji

Research output: Contribution to journal › Article › peer-review

Abstract

First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi₅. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.

Original language	English
Pages (from-to)	49-52
Number of pages	4
Journal	International Journal of Nanoscience
Volume	8
Issue number	1-2
DOIs	https://doi.org/10.1142/s0219581x09005621
Publication status	Published - 2009
Externally published	Yes

Keywords

Diffusion
First principles
Hopping
Hydrogen
LaNi

ASJC Scopus subject areas

Biotechnology
Bioengineering
Materials Science(all)
Condensed Matter Physics
Computer Science Applications
Electrical and Electronic Engineering

Access to Document

10.1142/s0219581x09005621

Cite this

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abstract = "First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi5. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.",

keywords = "Diffusion, First principles, Hopping, Hydrogen, LaNi",

author = "Akinori Tezuka and Hao Wang and Hiroshi Ogawa and Tamio Ikeshoji",

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AU - Tezuka, Akinori

AU - Wang, Hao

AU - Ogawa, Hiroshi

AU - Ikeshoji, Tamio

PY - 2009

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N2 - First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi5. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.

AB - First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi5. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.

KW - Diffusion

KW - First principles

KW - Hopping

KW - Hydrogen

KW - LaNi

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