Development and application of phase diagrams for Li-ion batteries using CALPHAD approach

作     者：Na Li Dajian Li Weibin Zhang Keke Chang Feng Dang Yong Du Hans J.Seifert 

作者机构：Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education) Shandong University Institute for Applied Materials–Applied Materials Physics (IAM-AWP) Karlsruhe Institute of Technology (KIT) Engineering Laboratory of Advanced Energy Materials Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences State Key Laboratory of Powder Metallurgy Central South University 

出 版 物：《Progress in Natural Science:Materials International》 (自然科学进展·国际材料(英文))

年 卷 期：2019年第29卷第3期

页      面：265-276页

核心收录：

学科分类：0808[工学-电气工程] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：financial support from the National Natural Science Foundation of China (51701232) CAS Pioneer Hundred Talents Program supported by Qilu Young Scholar Program in Shandong University and Helmholtz financial support from the German Research Foundation DFG project (LI 2839/1-1) Qilu Young Scholar Program in Shandong University Natural Science Foundation of Shandong Province (ZR2017BEM018) Open Program in Tsinghua UniversityState Key Laboratory of New Ceramic and Fine Processing (KF201717) Guangxi Natural Science Foundation of China (2015GXNSFFA139002) 

主　　题：Li-Ion battery Phase diagram CALPHAD Thermodynamic property Electrochemical behavior 

摘      要：Phase diagrams provide fundamental knowledge about design map of new electrode materials for Li-ion batteries. The CALPHAD (CALculation of PHAse Diagrams) approach is widely applied to the development of phase diagrams and property diagrams in a thermodynamic language. Within the CALPHAD framework, the theoretical modeling can be performed to predict phase equilibria, thermodynamics, electrochemical and physical properties of electrodes. This review provides the successful application of high quality calculated phase diagrams and thermodynamic property diagrams in CALPHAD investigation to both cathodes and anodes of Li-ion batteries, including Li–Co–O, Li–Ni–O, Li–Co–Ni–O, Li–Mn–O, Li–Cu–O, Li–Si, Li–Sb and Li–Sn systems with. The intensive CALPHAD-type research may also predict electrochemical properties, cell performance of the Li-ion batteries to achieve more efficient development of electrode materials.