| Related citation: | Jianchuan Wang,Keke Chang,Yong Du,Fan Zhang,Shuhong Liu,Yiwei Li.Review:Application of the CALPHAD Approach and First-Principles Calculations to Electrode Materials in Li Ion Batteries[J].Journal of Harbin Institute Of Technology(New Series),2018,25(2):1-17.DOI:10.11916/j.issn.1005-9113.17071. |
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| Author Name | Affiliation | | Jianchuan Wang | State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China | | Keke Chang | Materials Chemistry, RWTH Aachen University, D-52074 Aachen, Germany | | Yong Du | State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China | | Fan Zhang | State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China | | Shuhong Liu | State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China | | Yiwei Li | State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China |
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| Abstract: |
| Design and development of novel electrode materials is one of several hot topics in studying Li ion battery. The CALPHAD (CALculation of PHAse Diagrams) approach enables calculation of stable and metastable phase equilibria, as well as thermodynamic properties for various materials, which has been applied to accelerate modern materials design in recent years. The traditional trial-and-error method is being replaced by the integration of CALPHAD with first-principles calculations, as well as empirical methods and key experiments. The CALPHAD approach and first-principles calculations have been proved to be a powerful tool in studying electrode materials, not only for calculation of phase equilibria and thermodynamic properties, but also for prediction of cell voltages in Li ion batteries, which allows for the design of future electrode materials with improved stability and efficiency. Examples of the cathode systems (Li-O, Li-Co-O and Li-Ni-O) and anode systems (Li-Sb and Li-Sn), which are studied by applying the CALPHAD approach and first-principles calculations, are presented. |
| Key words: Li ion battery CALPHAD cell voltage electrode materials |
| DOI：10.11916/j.issn.1005-9113.17071 |
| Clc Number:O611 |
| Document Code::A |
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| Descriptions in Chinese: |
| 综述：运用CALPHAD方法和第一原理计算研究锂离子电池电极材料 王建川1, 常可可2, 杜勇1, 张帆1, 刘树红1, 李一为1 (1.中南大学 粉末冶金国家重点实验室，长沙 410083; 2.亚琛工业大学 材料化学系，亚琛,德国) 创新点说明：随着材料科学基础理论和计算技术的飞速发展，集成计算材料工程成为开发新材料所需的重要手段。本文结合作者已有的工作及同行研究，综述了计算模拟方法在锂离子电池电极材料中的应用。以正极材料Li–O, Li–Co–O和 Li–Ni–O，以及负极材料Li–Sb和Li–Sn为示范，回顾了宏观的相图计算方法和微观的基于密度泛函理论的第一原理计算方法在锂离子电池体系相关材料中的运用。 研究目的： 回顾计算相图法与第一原理计算方法相结合在锂离子电池电极材料中的运用。 研究方法： 计算相图法CALPHAD (CALculation of PHAse Diagrams)；第一原理计算。 结果： 计算相图法与第一原理计算相结合可以准确地预测Li-Co-Ni-O和Li-Sn-Sb体系的热力学性质、相平衡关系和电池的开路电压等；这些精确的二元系和三元系的热力学数据可为构造多元锂离子电池电极材料的热力学数据提供必要的数据支持。 结论： 计算相图法与第一原理计算结合，是设计锂离子电池电极材料的一个重要方法；相图计算不仅能计算相平衡关系，还能预测锂电池的开路电压。 关键词：锂离子电池；计算相图法；电池电压；电极材料 |
