Affiliation:
1. Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan
Abstract
First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi 5. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o–12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.
Publisher
World Scientific Pub Co Pte Lt
Subject
Electrical and Electronic Engineering,Computer Science Applications,Condensed Matter Physics,General Materials Science,Bioengineering,Biotechnology
Cited by
2 articles.
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