Sn-Al合金作为锂电池负极材料的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势方法计算了不同Al含量的固溶体Sn-Al合金的总能量与电子结构,得到Sn0.7Al0.3合金比例最适合用于锂离子电池Sn基合金材料,并对Sn0.7Al0.3合金嵌锂后的各种物理性质和电化学性质进行了理论计算,发现该固溶体合金相具有较稳定的电化学嵌锂电位和良好的充放电循环性能.同时采用磁控溅射制备了该合金薄膜材料,测试结果与理论计算具有较好的一致性.

First-principle study of Sn-Al alloy as anode materials for lithium ion batteries

Based on the density functional theory of first-principle,we calculated the total energy and electronic structures of the Sn-Al solid solution with various aluminum contents by plane wave pseudo-potential method.Results show that the Sn0.7Al0.3 solid solution is most suitable for electrode materials.Calculations of the physical properties and electrochemical performance of Sn0.7Al0.3 alloy suggest that the solid solution has stable electrochemical lithiation voltage and cycle performance.On the other hand,t...