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Supervised by Ministry of Industry and Information Technology of The People's Republic of China Sponsored by Harbin Institute of Technology Editor-in-chief Yu Zhou ISSNISSN 1005-9113 CNCN 23-1378/T

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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Review:Application of the CALPHAD Approach and First-Principles Calculations to Electrode Materials in Li Ion Batteries
Jianchuan Wang1, Keke Chang2, Yong Du1, Fan Zhang1, Shuhong Liu1,Yiwei Li1
(1.State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;2.Materials Chemistry, RWTH Aachen University, D-52074 Aachen, Germany)
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.
关键词:  Li ion battery  CALPHAD  cell voltage  electrode materials
Document Code::A
Descriptions in Chinese:


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)


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。




计算相图法CALPHAD (CALculation of PHAse Diagrams);第一原理计算。