Zhukovskii Yuri F, Balaya Palani, Kotomin Eugene A, Maier Joachim
Max-Planck-Institut für Festkörperforschung, Heisenbergstr.1, D-70569 Stuttgart, Germany.
Phys Rev Lett. 2006 Feb 10;96(5):058302. doi: 10.1103/PhysRevLett.96.058302. Epub 2006 Feb 9.
We present theoretical support for a mass storage anomaly proposed for nanocomposites in the context of lithium batteries which forms the transition between an electrostatic capacitive mechanism and an electrode mechanism. Ab initio atomic and electronic structure calculations, performed on the Ti(0001)/Li2O(111) model interface, indicate the validity of the phenomenological model of interfacial Li storage and provide a deeper insight into the local situation. Beyond the specific applicability to storage devices, the possibility of a two-phase effect on mass storage generally highlights the availability of novel degrees of freedom in materials research when dealing with nanocomposites.
我们为锂电池背景下纳米复合材料提出的大容量存储异常现象提供了理论支持，该异常现象构成了静电电容机制和电极机制之间的转变。在Ti(0001)/Li2O(111)模型界面上进行的从头算原子和电子结构计算表明了界面锂存储现象学模型的有效性，并提供了对局部情况的更深入洞察。除了对存储设备的特定适用性之外，大容量存储的两相效应的可能性总体上突出了在处理纳米复合材料时材料研究中新型自由度的可用性。
