中文摘要：

在这个工作，基于第一原则的飞机波浪伪潜力方法，我们作为阳极材料在 Sn-Zn 合金的可能的死了的锂阶段上执行了深入的研究为锂离子电池。通过调查，我们发现阶段李 _x Sn ₄ Zn ₄(x = 2 ， 4 ， 6 ， 8 )贡献了可逆能力，当时阶段李 _x Sn ₄ Zn _8−(x−4)(x = 4.74 ， 7.72 )也就是，由于高形成精力导致了能力损失他们在控告/解除过程期间是死了的锂阶段。并且我们找到有高 lithiation 形成精力(死了的锂阶段) 的那个稳定的锂合金阶段能也导致活跃的锂离子的高损失的一个新想法，除稳固的电解质的形成连接的传统的表示以外，电影导致高能力损失。

英文摘要：

In this work, based on First-principle plane wave pseudo-potential method, we have carried out an in-depth study on the possible dead lithium phase of Sn-Zn alloy as anode materials for lithium ion batteries. Through investigation, we found that the phases LixSn4Zn4（x = 2, 4, 6, 8） contributed to reversible capacity, while the phases LixSn4Zns（x-4）（x = 4.74, 7.72） led to capacity loss due to high formation energy, namely, they were the dead lithium phases during the charge/discharge process. And we come up with a new idea that stable lithium alloy phase with high lithiation formation energy （dead lithium phase） can also result in high loss of active lithium ion, besides the traditional expression that the formation of solid electrolyte interface film leads to high capacity loss.