First-principle study on phase Al0.8NiaSn0.2 in Sn-Ni-Al alloy as anode for lithium ion battery

• 来源期刊: 中国物理B（英文版）
• 关键词: Sn-Ni-Al alloy first-principle lithium ion battery
• 年，卷（期）: 2010,（11）
• 页码范围: 521-527
• 页数: 7页
• 语种: 英文

摘要

The mechanism of lithium interealation/deintercalation for phase Al0.8Ni3Sn0.2 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 Al0.8NiaSn0.2 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.