| 中间相Si-Cu合金作为锂离子电池负极材料的第一性原理研究 |
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| 引用本文： | 黄钊文,肖文平,赵灵智.中间相Si-Cu合金作为锂离子电池负极材料的第一性原理研究[J].分子科学学报,2017,33(4). |
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| 作者姓名： | 黄钊文 肖文平 赵灵智 |
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| 作者单位： | 1. 顺德职业技术学院电子与信息工程学院,广东佛山,528300;2. 华南师范大学光电子材料研究所,广东广州,560631 |
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| 基金项目： | 广东省自然科学基金资助项目，广州市越秀区产学研项目 |
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| 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.
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| 关 键 词： | Si-Cu合金 负极材料 锂离子电池 第一性原理研究 |
Si-Cu alloy as anode materials for lithium ion batteries : a first-principles study |
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| HUANG Zhao-wen,XIAO Wen-ping,ZHAO Ling-zhi.Si-Cu alloy as anode materials for lithium ion batteries : a first-principles study[J].Journal of Molecular Science,2017,33(4). |
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| Authors: | HUANG Zhao-wen XIAO Wen-ping ZHAO Ling-zhi |
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| Abstract: | 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 Si-Cu phases.The phase Si0.125Cu0.875 showed the best electrochemical performance. |
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| Keywords: | Si-Cu alloy anode material lithium ion battery first-principle study |
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