TABLE OF CONTENTS SHUMING PENG [1] ), PENGJI ZHAO [1] ), XINGGUI LONG [1] ), MAONIAN YANG [1] ),
CHAOQIAN ZHAO [2] ),
JIANHUA LIANG [1] ), SHUNZHONG LUO [1] ), ZHILEI XU [1] )
The binding energy of ZrV 2 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 ZrV 2 is keeping to the original one during hydrogenation ? the crystal lattice constant of the alloy becomes larger and larger with increasing the hydrogen content. ZrV 2 hydrides have great anti-pulverization ability if H/ZrV 2<2.0. Although the hydrogen solubility in ZrV 2 is very small, its broader P-C plateau and lower equilibrium pressure at room temperature are favorable to store hydrogen.
Key words ZrV 2 alloy, hydrogen storage, the first pricinple
[1] ) Institute of Nuclear Physics and Chenistry, China Academy of Engineering Physics, Mianyang 621900, Fax: (0816)2281598, E-mail: pengshuming@hotmail.com
[2] ) Technical Supervision Scholl of Sichuan Province, 614200
Hydride alloy of TiFe, LaNi5 had been produced from the 70s. Material of hydride is developing quickly as a new functional material. Besides the energy source, hydrides have been used in the field of navigate and nuclear technology. Because the requirement of all...
