论文标题
具有长期堆叠顺序的MG-Zn-y合金中相位稳定性的电子起源
Electronic Origin of Phase Stability in Mg-Zn-Y Alloys with a Long-Period Stacking Order
论文作者
论文摘要
使用第一原理计算研究了具有长期周期堆叠顺序（LPSO）的18美元$ r $ mg-Zn-y合金的相位稳定性的起源。我们计算形成的热量是讨论Zn原子作用的Zn空缺数量的函数。计算出的凸壳表明LPSO合金中的Zn原子即使它们的数量约为Y原子的一半。具有Zn $ p $轨道的键合状态导致LPSO结构的稳定性，因为距离溶质簇的毫克的部分密度形成了山谷结构。
The origin of the phase stability of 18$R$ Mg-Zn-Y alloys with a long-period stacking order (LPSO) is studied using first-principles calculations. We calculate the heat of formation as a function of the number of Zn vacancies to discuss the role of Zn atoms. The calculated convex hull indicates that the Zn atoms in the LPSO alloys are stable even if they number about half of the Y atoms. The bonding state with Zn $p$ orbitals leads to the stability of the LPSO structure because the partial density of states of Mg nearest to the solute cluster forms a valley structure.
