| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1282941 | International Journal of Hydrogen Energy | 2010 | 5 Pages |
Abstract
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 α-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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
C.P. Liang, H.R. Gong,