The First Principle Study on ZRV2 System

The binding energy of ZrV₂ system has been calculated by local density function approximation and pseudo-potential method. The calculated results show that the hydrides containing H atoms in 2Zr2V tetrahedron interstice are more stable than those in 1Zr3V tetrahedron interstice, which are more stable than those in 4V tetrahedron interstice. The crystal structure of ZrV₂ is keeping to the original one during hydrogenation. the crystal lattice constant of the alloy becomes larger and larger with increasing the hydrogen content. ZrV₂ hydrides have great anti-pulverization ability if H/ZrV₂<2.0. Although the hydrogen solubility in ZrV₂ is very small, its broader P-C plateau and lower equilibrium pressure at room temperature are favorable to store hydrogen.