期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 35, 期 8, 页码 3812-3816出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2010.01.080
关键词
Hydrogen location; alpha-Titanium; Mechanical property; Electronic structure; First-principles calculation
资金
- National Natural Science Foundation of China [50871124, 50825102, 50721003]
First-principles calculation reveals that the Ti-H interactions are energetically favorable with negative heats of formation, and H atoms could occupy octahedral and tetrahedral interstitial sites of alpha-Ti simultaneously due to their small energy difference. Calculation also shows that hydrogen concentration plays an important role in determining brittle/ductile behavior of Ti-H phases, and densities of states suggest that a bonding transition from mainly covalent to mainly metallic appear for Ti-H phases when the H/Ti ratio reaches about 1/8. The calculated results agree well with experimental observations and could clarify the controversies of the Ti-H system in the literature. (C) 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
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