摘要
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,w hich 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.
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,w hich 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.
基金
Sponsored by the National Natural Science Foundation of China(Grant Nos.51531009 and 51671219)
Natural Science Foundation of Hunan Province(Grant No.2017JJ3409)
the Deutsche Forschungsgemeinschaft(DFG)CH-1688/1-1 and Nachwuchsakademie Program