ZrV_2体系的第一原理研究  

THE FIRST PRINCIPLE STUDY ON ZrV_2 SYSTEM

作　　者：彭述明[1] 赵鹏骥[1] 龙兴贵[1] 杨茂年[1] 赵朝前 梁建华[1] 罗顺忠[1] 徐志磊[1] 

机构地区：[1]中国工程物理研究院核物理与化学研究所,绵阳621900 [2]四川省技术监督学校,峨眉614200

出　　处：《金属学报》2002年第2期119-122,共4页Acta Metallurgica Sinica

基　　金：中国工程物理研究院行业重点基金199720303资助项目

摘　　要：基于局域密度泛函理论，结合赝势方法，研究了 ＺｒＶ２－Ｈ体系的结构及其能量性质．研究结果表明，Ｈ原子填入 ＺｒＶ２晶胞中的 ２Ｚｒ２Ｖ四面体间隙所形成的氢化物最稳定，填入 １Ｚｒ３Ｖ四面体间隙所形成氢化物的稳定性次之，填入 ４Ｖ四面体间隙所形成氢化物的稳定性最差；吸 Ｈ前后 ＺｒＶ２合金晶体结构类型不变；随含 Ｈ量增大，晶格常数增大；当 Ｈ／ＺｒＶ２小于 ２．０时，ＺｒＶ２的氢化物应具有较强的抗粉化能力．Ｈ在 ＺｒＶ２合金中的固溶度小，ｐ－Ｃ坪台长，室温平衡压低，有利于贮存氢同位素．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.

关 键 词：ZrV2合金 第一原理 金属间化合物 贮氢合金 

分 类 号：TG139.7[一般工业技术—材料科学与工程]