Mg_3MNi_2(M=A1,Ti)的晶体结构与电子性能原子模拟研究  

Atomistic simulation of Mg_3MNi_2(M=Al,Ti) alloy on crystal structure and electronic properties

作　　者：邓永和[1] 

机构地区：[1]湖南工程学院理学院,湘潭411104

出　　处：《原子与分子物理学报》2011年第4期737-742,共6页Journal of Atomic and Molecular Physics

基　　金：湖南省教育厅优秀青年项目资助(09B021)

摘　　要：利用元素取代Mg_2Ni合金的部分Mg后得到Mg_3MNi_2(M=Al,Ti)合金.计算得到的Mg_2Ni和Mg_3MNi_2(M=Al,Ti)的晶格常数和实验一致,研究了Mg_3MNi_2(M=Al,Ti)的电子性能和储氢性能的关系,结果表明:Mg_2Ni合金中Al和Ti部分取代Mg形成新的合金Mg_3MNi_2(M=Al,Ti)后,Mg和Al、Ti之间形成共价键.从晶体结构特征和电子性能等方面分析预测了Mg_3MNi_2(M=Al,Ti)合金比Mg_2Ni合金具有较低的吸、放氢温度.Atomistic simulation study of crystal structural and electronic properties of Mg2Ni and Mg3MNi2（M-Al,Ti） alloys were performed using the first--principle method within generalized gradient approximation. It was found that the obtained lattice parameters of Mg2 Ni and Mg3MNi2（M-Al,Ti） alloys are in good agreement with the experimental values. The Mg-Ni bond length and electronic properties of Mg2Ni andMg3MNi2（M-Al,Ti） alloys were calculated. Due to replacement of part Mg atom in Mg2Ni alloy by M（M=Al, Ti） atom, The new Mg3MNi2（M-Al,Ti） alloys exhibits an apparent feature of covalent bond. Relations of electronic properties and hydrogen storage capability of Mg3MNi2 （M=Al, Ti） alloys were analyzed and discussed. Compared to Mg2Ni, the low temperature of adsorption and desorption of hydrogen was forecasted.

关 键 词：原子模拟 Mg3MNi2(M=Al Ti)储氢合金 晶体结构 态密度 电荷密度 

分 类 号：TG139[一般工业技术—材料科学与工程]