Mg_2Ni氢化物电子结构的研究  

Study on Electronic Structure of Mg_2NiH_4

作　　者：方志杰[1] 梁业广[1] 王德安[1] 卓亚琦[1] 郭进[2] 

机构地区：[1]桂林工学院数理系,广西桂林541004 [2]广西大学物理科学与工程技术学院,广西南宁530004

出　　处：《桂林工学院学报》2004年第4期489-491,共3页Journal of Guilin University of Technology

基　　金：广西区教育厅科研项目(桂教科研[2004]20;桂教科研[2002]121)

摘　　要：利用电荷自洽离散变分Xα对Mg2Ni氢化物的电子结构进行研究,结果表明,在Mg2Ni氢化物中,H与Ni原子之间强烈的成键作用是导致Mg2Ni合金释放氢的温度比较高的原因.在A2B型贮氢合金中,因为氢原子更倾向于进入吸热型元素周围的晶格位置,所以吸热型元素在储氢合金中起到了增强对氢原子吸附力的作用.吸氢后,A2B型合金出现了A—B键受到减弱的现象,使得贮氢合金的性能降低了.The electronic structure of Mg_2Ni hydride is studied by the S_(cc)-DV-X_α(Self-consistent-charge discrete variational X_α)method.It is found out that in the Mg_(2)NiH_(4), the strong bond which is formed by Ni atoms with H atoms results in Mg_(2)Ni alloy with high temperature when hydrogen atom is released.In A_(2)B type hydrogen storage alloys, hydrogen is apt to enter the crystal lattice place surrounding the endothermic elements.The functions of endothermic elements enforce the absorbability towards hydrogen. A_(2)B type hydrogen storage alloys all present the phenomenon that A-B bond is weaker after hydrogen atom is absorbed and result in the lower performance of alloy.

关 键 词：电子结构 MG2NIH4 DV-Xα 贮氢合金 

分 类 号：TG139[一般工业技术—材料科学与工程] TG111.1[金属学及工艺—合金]