作　　者： (张子艳）; (孙珍珍）; (罗红整）; (郭进）; (宁华）;

机构地区： 广西大学物理科学与工程技术学院,广西高校新能源材料及相关技术重点实验室,广西南宁530004

出　　处： 《广西科学》 2017年第4期356-360,365,共6页

摘　　要： 【目的】提高镁铝(Mg-Al)合金材料的储氢性能。【方法】基于密度泛函理论的平面波赝势方法,对过渡金属元素X(X=Ni,Ti,V)掺杂Mg_(17)Al_(12)合金体系的生成焓、电子结构、态密度、电荷密度等进行理论计算研究。【结果】过渡金属元素X替代合金中Mg元素的能量较低,其中Ni的掺杂性能较好;Ni的加入改善了Mg_(17)Al_(12)的储氢性能。且随着Ni浓度的升高,Mg_(17)Al_(12)合金的体积逐渐减小,总态密度峰值依次增大。【结论】过渡金属元素X(X=Ni,Ti,V)的掺杂可使镁铝合金的稳定性得到提升,与实验结果相符。 【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