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First-principle study on phase Al0.8Ni3Sn0.2 in Sn-Ni-Al alloy as anode for lithium ion battery 下载免费PDF全文
The mechanism of lithium intercalation/deintercalation for phase Al 0.8 Ni 3 Sn 0.2 as anode material used in lithium ion battery was studied carefully based on the first-principle plane wave pseudo-potential method.The calculated results indicated that Sn-Ni-Al alloy had high theoretical capacity when used as anode material,however,there was high initial irreversible capacity loss because of the large volume expansion.Therefore the technological parameters during preparing the Sn-Ni-Al anode should be controlled strictly to make the content of Al 0.8 Ni 3 Sn 0.2 phase as low as possible and to make the anode consist of promising Sn-Ni and Al-Ni phases.For comparison,an experiment based on magnetron sputtering was done.The result showed that the calculation is in good agreement with the experiment.We found that the first-principle investigation method is of far-reaching significance in synthesising new commercial anode materials with high capacity and good cycle performance. 相似文献
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First-principles study of interphase Ni3Sn in Sn--Ni alloy for anode of lithium ion battery 下载免费PDF全文
This paper investigates the mechanism of Li insertion into interphase Ni3Sn in Ni-Sn alloy for the anode of lithium ion battery by means of the first-principles plane-wave pseudopotential. Compared with other phases, it is found that the Ni3Sn has larger relative expansion ratio and lower electrochemical potential, with its specific plateaus voltage around 0.3 eV when lithium atoms are filled in all octahedral interstitial sites, and the relative expansion ratio increasing dramatically when the lithiated phase transits from octahedral interstitial sites to tetrahedral interstitial sites. So this phase is a devastating phase for whole alloy electrode materials. 相似文献
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