广西科学2017，Vol.24Issue(4)：356-360,365,6.DOI:10.13656/j.cnki.gxkx.20170718.002
过渡金属元素X(X=Ni,Ti,V)掺杂对Mg17Al12合金结构的影响
Effects of Transition Metal X (X=Ni,Ti,V) Doping on Mg17Al12 Alloy
摘要
Abstract
[Objective]To improve the hydrogen storage property of Mg-Al alloy material.[Methods]Based on the density functional theory method of plane wave potential,the formation enthalpy,electron structure,density of states,and charge density of Mg17Al12 doping with transition metal X(X=Ni,Ti,V) systems were investigated.[Results]The results show that the energy of Mg element in the substitution metal of the transition metal element X is lower,and the doping property of Ni is better.The addition of Ni improves the hydrogen storage performance of Mg17Al12.With the increase of Ni concentration,the volume of Mg17Al12 alloy decreases and the peak value of total density increases in turn.[Conclusion]The doping of transition metal element X(X=Ni,Ti,V) enhances the stability of Mg-Al alloy,which is consistent with the experimental results.关键词
密度泛函理论/几何结构/态密度/Mg17Al12Key words
density functional theory/geometry structure/density of states/Mg17Al12分类
数理科学引用本文复制引用
张子艳,孙珍珍,罗红整,郭进,宁华..过渡金属元素X(X=Ni,Ti,V)掺杂对Mg17Al12合金结构的影响[J].广西科学,2017,24(4):356-360,365,6.基金项目
国家自然科学基金项目(51401055)资助. （51401055）
