Mg-Zn-Mn合金中二元相的第一性原理计算

摘要

In order to study the structural stability and electronic structure of Mg-Zn-Mn alloy,the first-principles method based on density functional theory is used,and the Castep module in Materials Studio software is used.The cohesive energies,electron density,electron occupation number and Mulliken population of MgZn2,MnZn3 and MnZn intermetallic compounds are analyzed.The results of binding energy show that MnZn has the strongest phase structure stability among the three intermetallic compounds.Based an analysis of Electronic Density,Electronic Occupation and Electronic Layout,the results show that the order of the bond strength of the three structures is MnZn,MgZn2 and MnZn3.While MnZr3 is more stable than MgZn2 because it has a stronger covalent bond.%为了研究Mg-Zn-Mn合金的结构稳定性与电子结构,运用基于密度泛函理论的第一性原理方法,采用Materials Studio软件中的Castep模块,分析了Mg-Zn-Mn合金系MgZn2、MnZn3和MnZn这3种金属间化合物的结合能、电子态密度、电子占据数及布局结构.结合能的计算结果表明在3种金属间化合物中MnZn具有最强的相结构稳定性.通过电子态密度、电子占据数和电子布局数计算结果分析,3种结构的离子键强弱顺序依次是MnZn、MgZn2、MnZn3,而MnZn3比MgZn2更稳定的原因是其拥有更强的共价键.