论文标题
MG3BI2阳极中用于MG-ION电池的充电/放电机构；自旋轨道耦合的作用
Charging/discharging mechanism in Mg3Bi2 anode for Mg-ion batteries; The role of the spin-orbit coupling
论文作者
论文摘要
使用密度功能计算，我们检查了MG3BI2中MG离子的插入/提取，这是一个有趣的MG-ION电池阳极。我们发现A（1 1 0）方面是最稳定的终止。从八面体位置腾出Mg2+离子对材料的表面和大块区域更有利。但是，四面体部位之间的扩散屏障比八面体位置的扩散障碍大约3倍。因此，在宏伟/驱逐过程中，MG离子首先撤离八面体位点，然后通过四面体部位扩散。自旋轨道相互作用降低了MG的空置形成能，但对扩散屏障的影响很小。
Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode. We found that a (1 1 0) facet is the most stable termination. Vacating a Mg2+ ion from the octahedral site is more favourable for both surface and bulk regions of the material. However, the diffusion barriers among the tetrahedral sites are around 3 times smaller than those among octahedral sites. Consequently, during the magnesiation/demagnesiation process, Mg ions first vacate the octahedral sites and then diffuse through the tetrahedral sites. The spin-orbit interaction lowers Mg's vacancy formation energy but has a minor effect on diffusion barriers.
