A Novel Phase of Li 15 Si 4 Synthesized under Pressure
作者： Zhidan Zeng , Qingfeng Zeng , Nian Liu , Artem R. Oganov , Qiaoshi Zeng
关键词: Amorphous solid 、 Electrochemistry 、 Crystallography 、 Reactivity (chemistry) 、 Lithium 、 Silicide 、 Materials science 、 Phase (matter) 、 Anode 、 Metastability
摘要: However, in situ X-ray diffraction (XRD) studies on the lithiation /delithiation of Si anodes confi rmed absence above-mentioned stable compounds electrochemical reaction Li-ion batteries at room temperature. [ 12,13 ] The only crystalline lithium silicide formed is Li 15 4 (space group 43 I d), a metastable phase that decomposes to 13 , 17 /Li 4.11 Si, or amorphous/weakly products when annealed temperatures above 200 °C. 12–14 In order optimize performance anodes, properties have been investigated extensively by theoretical simulations. 6,15 At same time, experimental study has proven be diffi cult partially because challenges associated with material synthesis and handling due its high reactivity. 7,14
osti.gov
sci-hub.se 参考文章(40)
Qiang Zhu, Qingfeng Zeng, Artem R. Oganov, Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics Physical Review B. ,vol. 85, pp. 201407- ,(2012) , 10.1103/PHYSREVB.85.201407
Michael Zeilinger, Volodymyr Baran, Leo van Wüllen, Ulrich Häussermann, Thomas F. Fässler, Stabilizing the Phase Li15Si4 through Lithium–Aluminum Substitution in Li15–xAlxSi4 (0.4 < x < 0.8)—Single Crystal X-ray Structure Determination of Li15Si4 and Li14.37Al0.63Si4 Chemistry of Materials. ,vol. 25, pp. 4113- 4121 ,(2013) , 10.1021/CM402721N
H. K. Mao, P. M. Bell, J. W. Shaner, D. J. Steinberg, Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the rubyR1fluorescence pressure gauge from 0.06 to 1 Mbar Journal of Applied Physics. ,vol. 49, pp. 3276- 3283 ,(1978) , 10.1063/1.325277
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
A. P. Hammersley, S. O. Svensson, M. Hanfland, A. N. Fitch, D. Hausermann, Two-dimensional detector software: From real detector to idealised image or two-theta scan High Pressure Research. ,vol. 14, pp. 235- 248 ,(1996) , 10.1080/08957959608201408
R Hill, The Elastic Behaviour of a Crystalline Aggregate Proceedings of the Physical Society. Section A. ,vol. 65, pp. 349- 354 ,(1952) , 10.1088/0370-1298/65/5/307
V.L. Chevrier, J.W. Zwanziger, J.R. Dahn, First principles study of Li–Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations Journal of Alloys and Compounds. ,vol. 496, pp. 25- 36 ,(2010) , 10.1016/J.JALLCOM.2010.01.142
Linda A. Stearns, Jan Gryko, Jason Diefenbacher, Ganesh K. Ramachandran, Paul F. McMillan, Lithium monosilicide (LiSi), a low-dimensional silicon-based material prepared by high pressure synthesis: NMR and vibrational spectroscopy and electrical properties characterization Journal of Solid State Chemistry. ,vol. 173, pp. 251- 258 ,(2003) , 10.1016/S0022-4596(03)00045-8
Yu He, Xiqian Yu, Yanhong Wang, Hong Li, Xuejie Huang, Alumina-coated patterned amorphous silicon as the anode for a lithium-ion battery with high coulombic efficiency. Advanced Materials. ,vol. 23, pp. 4938- 4941 ,(2011) , 10.1002/ADMA.201102568