硅负极材料ZrSi2，ZrSi和ZrLi2Si的结构，热力学和电子性质的第一原理研究
Structural, thermodynamic and electronic properties of silicon anodes ZrSi2, ZrSi and ZrLi2Si: A first-principles study
采用基于密度泛函理论的第一原理赝势法，计算了化合物ZrSi2，ZrSi和ZrLi2Si的晶体结构参数。基于优化后的结构参数，首先计算了ZrSi2和ZrSi基体经嵌锂后形成ZrLi2Si后的体积变化率，分别为41.3%和100.6%；然后研究了这三个化合物的形成焓和电子结构性质，它们的形成焓分别为-63.032，-90.078和-17.856KJ/mol-atom；最后经过电子结构的结果分析得出：在嵌锂过程中，Zr和Si原子间较强的共价性能保持硅负极材料的微观结构；ZrSi2和ZrSi基体经嵌锂后导电能力增强，显示出更强的金属性质。
he structural parameters of ZrSi2, ZrSi and ZrLi2Si compounds are calculated employing first principles method based on the density functional theory. The calculated zero-temperature lattice parameters and internal parameters of these compounds agree well with those obtained experimentally at ambient temperature. First, the volume change of ZrSi2 and ZrSi host after the Li-intercalation to form ZrLi2Si are predicted. The obtained and are 41.3% and 100.6%, respectively. Then, the formation enthalpies and the electronic properties of the three compounds are studied. The formation enthalpies of them are -63.032, -90.078 and -17.856KJ/mol-atom, respectively. At last, the electronic results reveal that the strong bonding of Zr with Si atoms could remain the microstructure of silicon anodes and the active ZrSi2 and ZrSi show stronger metallic properties with improvement of conductivity after the Li-intercalation.
李小波、邓博华、丁静、龙朝辉、刘凌虹、尹付成、唐池花
物理学化学晶体学
密度泛函理论体积变化率形成焓电子结构硅负极
ensity functional theoryVolume changeFormation enthalpyElectronicSilicon anodes
李小波,邓博华,丁静,龙朝辉,刘凌虹,尹付成,唐池花.硅负极材料ZrSi2，ZrSi和ZrLi2Si的结构，热力学和电子性质的第一原理研究[EB/OL].(2015-03-20)[2025-08-10].http://www.paper.edu.cn/releasepaper/content/201503-251.点此复制
评论