| 1. |
- Nordström, Erik, et al.
(författare)
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Hyperfine parameters of η'-Cu6Sn5 and Li2CuSn
- 2001
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Ingår i: Hyperfine Interactions. - 0304-3843 .- 1572-9540. ; 136-137:3-8, s. 555-560
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Tidskriftsartikel (refereegranskat)abstract
- η′-Cu6Sn5, a suggested anode material in Li-ion batteries, has been studied by 119Sn Mössbauer spectroscopy together with the lithiated phase Li2CuSn. Full-potential electronic structure calculations were carried out using full potential LAPW (linearized augmented plane wave) within the local density approximation. The calculated hyperfine parameters, isomer shift and electric quadrupole splitting, were compared to the experimental. In presence of more than one Sn-site, the theoretical values provide a good starting guess to fit a single Mössbauer absorption peak to different sites.
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| 2. |
- Sharma, Sangeeta, et al.
(författare)
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A theoretical and experimental study of the lithiation of η'-Cu6Sn5 in a lithium-ion battery
- 2003
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Ingår i: Journal of the Electrochemical Society. - : The Electrochemical Society. - 0013-4651 .- 1945-7111. ; 150:3, s. A330-A334
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Tidskriftsartikel (refereegranskat)abstract
- Themechanism of Li insertion in -Cu6Sn5 to form Li2CuSn isdiscussed in detail, based on both theoretical calculations and experimentalresults. The mechanism is investigated by means of first principlescalculations, with the full potential linearized augmented plane wave method,in combination with in situ X-ray diffraction experiments. The -Cu6Sn5structure, as well as its lithiated products, were optimized andthe electronic charge density calculated in order to study thechange in bond character on lithiation. The average insertion voltageof the -Cu6Sn5-Li2CuSn transformation has been calculated to be 0.378V, in good agreement with the experimental value.
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