摘要
基于固体与分子经验电子理论(EET),计算了ANi5(A=La,Ca,Y)型储氢合金的价电子结构与性能。结果表明:三者的价电子结构与其硬度、抗粉化能力及室温下的平衡氢压之间具有良好的相关性。计算结果与实验相符,对用元素替代法改善ANi5的储氢性能,开发适用于不同应用场合的储氢合金具有理论指导意义。
The valence electron structures and the properties ofANi5 (A=La, Ca, Y) hydrogen storage alloys were calculated according to the empirical electron theory of solids and molecules (EET). Results show that there exist good correlations among their electron structures and hardness, anti-pulverization abilities together with equilibrium hydrogen pressures at the room temperature. The theoretical results agree with that of experiments and have a theoretical guiding significance to improving the hydrogen storage properties of ANi5 alloys with the element substitution method and exploring versatile hydrogen storage alloys suitable for different situations
出处
《稀有金属材料与工程》
SCIE
EI
CAS
CSCD
北大核心
2014年第2期418-422,共5页
Rare Metal Materials and Engineering
基金
国家自然科学基金(50371059)
关键词
价电子结构
硬度
抗粉化
键能
平衡氢压
valence electron structure
hardness
anti-pulverization
bonding energy
equilibrium hydrogen pressure