Mg2Ni合金及其氢化物的电子结构及成键特性的第一原理计算|马树元,黄丹,郑定山,肖荣军,郭进-《中国有色金属学报》官方网站|全网首发|论文开放获取

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中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第17卷第1期总第94期 2007年1月

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文章编号：1004-0609(2007)01-0118-06

Mg2Ni合金及其氢化物的电子结构及成键特性的
第一原理计算

马树元，黄丹，郑定山，肖荣军，郭进

(广西大学物理科学与工程技术学院，南宁 530004)

摘要:

采用第一原理方法对Mg₂Ni及其氢化物电子结构进行计算。计算结果表明：在Mg₂Ni合金中，原子间的相互作用主要发生在Ni原子层附近，而沿c轴方向Mg原子与Ni1、Ni2原子相互作用很弱，沿着a、b轴原子间的相互作用强于沿c轴的相互作用；在Mg₂Ni氢化物中，Ni原子轨道与H原子轨道在成键区存在较强的s-p-d杂化作用；Mg₂Ni合金氢化物在LT→HT的转变中，Mg与NiH₄的离子相互作用减弱是造成合金氢化物的稳定性下降的一个原因。

关键字: Mg2Ni; Mg2NiH4; 电子结构; 成键特性

First principles calculation on Mg2Ni alloy and its
hydride electronic structure and bond characteristics

MA Shu-yuan, HUANG Dan, ZHENG Ding-shan,XIAO Rong-jun, GUO Jin

（College of Physics Science and Technology, Guangxi University,Nanning 530004, China）

Abstract:The electronic structures of hydrogen storage alloy, Mg2Ni, and its hydride were investigated by the first principles method. It is found that the interactions among atoms are mainly around the Ni atom plane. Along the c axis weak interactions occur among Mg-Ni1 and Mg-Ni2. The interactions along a and b axis are stronger than that along c axis in Mg2Ni alloy. Strong s-p-d hybridization exists between Ni and H in Ni-H bonding area in Mg2NiH4 compound. During the LT→HT phase transformation, the strength of ionic interaction between Mg and NiH4 is weakened, which is a reason why the stability of alloy hydride decreases.

Key words: Mg2Ni; Mg2NiH4; electronic structures; bond characteristics

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW