The first principles are carried out to investigate the electronic work function, surface energy and electronic properties based on the new compositions evaluated previously for binary Mg-Al alloys and Mg-Y alloys. The calculated results imply that Mg₁₅Al and MgY could be good corrosion resistant materials due to the work function close to or less than that of magnesium matrix. Meanwhile, the work function and surface energy of Mg₁₅Al show the opposite trend with different end surfaces, which is different from the Mg₃Al, MgAl and similar to the Mg monomer reported previously. It may be attributed to the properties of Mg₁₅Al with lower aluminum content close to those of a monomer rather than an alloying compound. Compared with Mg-Al alloys, the corrosion resistance of Mg-Y alloys tends to increase with the increasing of Y content. Our results provide considerable insight into the stabilities of Mg-Al alloys and Mg-Y alloys surface, provide the data of the corrosion resistance design of magnesium alloys.

基于先前对二元 Mg-Al 合金和 Mg-Y 合金评估的新成分，执行第一原理以研究电子功函数、表面能和电子特性。计算结果表明 Mg ₁₅ Al 和 MgY 由于功函数接近或小于镁基体的功函数，可以是良好的耐腐蚀材料。同时，Mg ₁₅ Al的功函数和表面能随着端面的不同呈现出相反的趋势，这与之前报道的 Mg ₃ Al、MgAl 和类似的 Mg 单体不同。这可能是由于 Mg ₁₅的性质铝含量较低的铝接近单体而不是合金化合物。与Mg-Al合金相比，Mg-Y合金的耐腐蚀性能随着Y含量的增加而增加。我们的研究结果提供了对 Mg-Al 合金和 Mg-Y 合金表面稳定性的深入了解，提供了镁合金耐腐蚀性设计的数据。