【摘要】 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含量的固熔体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能和电化学性能进行了理论计算,发现该固熔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。更多还原

【Abstract】 Based on the density functional theory of first-principle,the total energy and electronic structures of various aluminum contents in Sn-Al alloy with plane wave pseudo-potential method was calculated in this paper.The results show that Sn0.7Al0.3 solid solution alloy is most suitable for electrode materials.The physical character and electrochemical performance of Sn0.7Al0.3 alloy was calculated.It is found that the solid solution alloy has stable electrochemical lithiation voltage and good cycle performance.Meanwhile,the experiment values of Sn0.7Al0.3 alloy prepared by magnetic sputtering has well consistent with the theoretical values.更多还原