A Simple Ansatz to Predict the Structure of Li4Ti5O12
A Simple Ansatz to Predict the Structure of Li4Ti5O12
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DOI：
10.1149/2.0771702jes
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发表时间：
2017
影响因子：
3.9
通讯作者：
Stefan Zahn;J. Janek;Doreen Mollenhauer
中科院分区：
文献类型：
--
作者：
Stefan Zahn;J. Janek;Doreen Mollenhauer
钛基负极材料Li 4 Ti 5 O 12是锂离子电池（LIB）快速充电电池中碳基负极材料的替代品。Li4Ti5O12在Li吸收到Li7Ti5O12的过程中表现出可忽略的体积变化。为了理解固态或界面处的锂扩散，第一性原理计算可以提供原子水平的详细图像。因此，重要的是要知道材料的优选锂取代模式，因为锂和钛共享Li 4 Ti 5 O 12和Li 7 Ti 5 O 12中的16 d维科夫位置。第一性原理计算表明，当Li取代Li 4 Ti 5 O 12中16 d维科夫位置的Ti时，材料内部的应变增加.这允许预测Li 4 Ti 5 O 12的最稳定的Li取代模式，其中锂原子尽可能均匀地分布在系统的所有平面上。与Li7Ti5O12的结构设置的相似性和差异进行了研究和讨论。
The titanium-based anode material Li 4 Ti 5 O 12 is an alternative to carbon based anode materials in cells for fast charging lithium ion batteries (LIB). Li 4 Ti 5 O 12 exhibits a negligible volume change during Li-uptake to Li 7 Ti 5 O 12. In order to understand lithium diffusion in the solid state or at interfaces, first principles calculations can provide a detailed picture at the atomistic level. Therefore, it is important to know the preferred lithium substitution pattern of the materials, as lithium and titanium share the 16d Wyckoff positions in Li 4 Ti 5 O 12 and Li 7 Ti 5 O 12. We show by first principles calculations that strain inside the material is increased when lithium replaces titanium on the 16d Wyckoff positions in Li 4 Ti 5 O 12. This allows to predict the most stable Li substitution pattern of Li 4 Ti 5 O 12 for which the lithium atoms are distributed as homogeneous as possible over all planes of the system. Similarities and differences to Li 7 Ti 5 O 12 regarding the structural setup have been studied and discussed.