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中文摘要：
采用第一性原理平面波赝势法,对中间相Si-Cu合金作为锂离子电池负极材料的嵌脱锂机理进行研究.结果表明,4个Si-Cu合金相中Si0.125Cu0.875合金相具有最低的体积膨胀系数及最低的嵌锂电位,导电性在4个合金相中排第二位,具有最佳的电化学综合性能.
英文摘要：
In this paper,based on first-principle plane wave method,Si-Cu alloy interphases was studied as anode materials for lithium ion batteries.The results showed that,among the four Si-Cu phases Si0.125Cu0.875 exhibited the lowest volume expansion ratio,Li formation energy and the lowest lithium intercalation potential.And the conductivity of the Si0.125Cu0.875 was the second one among the four SiCu phases.The phase Si0.125Cu0.875 showed the best electrochemical performance.
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