第一原理计算Al_2Mg中间相的电子结构

First-principles Calculations of Electronic Structure of Intermediate Phases Al_2Mg

对镁合金材料研发应用现状与发展趋势进行了论述,展望了镁合金研发应用的未来发展趋势。采用基于密度泛函理论的第一性原理平面波赝势法,通过选用广义梯度近似(GGA)和局域密度近似(LDA)分别计算了Al2Mg晶体的几何与电子结构,分析了其电子态密度以及电荷密度分布,研究了Al2Mg晶体的电子结构和成键特性。

Development applications status and tendency of magnesium alloys were discussed, the development and application trend of magnesium alloys in the future were also prospected. Based on first principles density functional theory pseudopotential plane wave method, the generalized gradient approximation（GGA） and local density approximation（LDA） were used to calculate Al2Mg crystal geometry and electronic structure, then the electronic density of states and charge density distribution were analyzed, at last, the electronic structure and bonding characteristics of Al2Mg crystal were researched.