中文摘要：

用递归法计算了α-Mg与α-Zr的结构能、原子结合能,Mg/Zr界面能与Mg的表面能,Mg中Zr及Zr中Fe,Mn,Si,H等杂质原子相互作用能,Mg,Zr原子态密度及其在合金中的电荷变化.计算发现,在晶体中与Mg态密度差别很大的Zr在Mg/Zr界面却与Mg趋于相近,从而界面电子环境与Mg相似,为Mg形核生长提供有利条件;α-Zr的结构能、原子结合能低于相应的α-Mg,且Mg/Zr界面能低于Mg的表面能,从能量角度合理解释了Zr先于Mg从Mg熔体析出,并作为异质核心细化Mg晶粒的实验现象.原子相互作用能的计算结果显示,Zr在Mg中相互吸引形成团簇,并与杂质形成化合物,削弱晶粒细化效果,但同时净化合金,改善合金使用性能.Mg,Zr发生电荷转移,在合金中产生离子键,降低Mg扩散能力,使晶粒生长困难,进而细化晶粒.

英文摘要：

The electronic structure parameters （such as the structure energy, atomic binding energy of α-Mg and α-Zr phase; the interface energy of Mg/Zr; the surface energy of Mg; the interacting energy between Zr atoms or impurity atoms; the density of state and the charge variety of Mg and Zr in auoys） were calculated by recursion method. The calculated results show that： the shape of the density of states of Zr is different from Mg in the cryctal grain, but is similar to the Mg at the Mg/Zr interface, which means the electronic structure environment of the interface of Mg/Zr is similar for Zr and Mg, which provides the condition for Mg to nucleate on the surface of Zr. The structure energy and the atomic binding energy of α-Zr phase are lower than that of α-Mg, and the interface energy of Mg/Zr is lower than the surface energy of Mg. This explains from energy point of view the experiment phenomenon that Zr precipitates from Mg liquid before α-Mg solidifies, and it acts as good centers for heterogeneous nucleation to refine α-Mg grains. The interacting energy between atoms indicated that Zr atoms attracts each other, so they can form Zr atom clusters in Mg easily, and may combine with impurity atoms to form compounds, which will weaken the effect of the refinement of Mg grains. But it cleans the Mg alloys and improves the performances of Mg alloys. The charge transfer between Mg and Zr produces the ionic bond, which reduces the coefficient of diffusion of Mg. This makes the growing of α-Mg grain difficult, and leads to the refinement of α-Mg grain.