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.
ASJC Scopus subject areas
- コンピュータ サイエンスの応用