Relationship between the content and structure of Ti-V hydrides was studied through Local Density Function Approximate and Pseudo-potential method. Supperlattice technology was employed to build up primary crystal models and fully optimization for alloy-hydrogen systems with different hydrogen content was carried out. The processes were as following. We used Disorder and Superlattice program of cerius 2.0 and substitute Ti for V, building up crystal models with different Ti/V ratio, and then the structure of Ti-V alloy was fully optimized using the CASTEP program. Next, we filled different quantity of element H into the interval in the optimized tetrahedron Ti-V alloy model. Finally, the crystal structure of the hydride should be fully optimized again. The model is illustrated in fig. 1.
展开▼
