The progress of solid electrolyte design for lithium batteries based on material genomes is briefly described.

In lithium batteries, all-solid lithium batteries are recognized as an important development direction for future secondary batteries from the perspective of improving safety. However, one of the biggest problems with the use of solid electrolyte materials is that the conductivity of lithium ions in solid electrolytes is at least an order of magnitude lower than that of conventional liquid electrolytes. Since the speed of transport of lithium ions is closely related to battery performance, it is imperative to develop solid electrolyte materials with high Ionic conductivity, high stability, and high mechanical strength.

The Institute of Physics of the Chinese Academy of Sciences / Beijing Condensed Matter Physics National Laboratory (PICC) Clean Energy Laboratory E01 Group has been working on the use of material genome ideas in the development of lithium battery materials in recent years. However, the calculation of ion transport properties based on quantum mechanics method is very large and is not suitable for the development of high-throughput algorithms. The researchers developed the ion transport path and barrier calculation software BVpath (computer software copyright registration number: 2015 SR161954) based on semi-empirical potentials, and combined different computational precision methods for different stages of material selection and optimization. The high flux calculation process of lithium battery materials based on ion transport properties was developed. Using the high-throughput computing tool, the researchers performed high-throughput computational screening of the ion transport properties of more than 1,000 lithium-containing materials in the inorganic crystal structure database and searched for solid electrolyte materials that may be used in the next generation of solid lithium secondary batteries (JMateriomic 1, 325(2015)]. For sulfides with high conductivity of lithium ions, the doping optimization scheme of solid electrolytes β-Li3PS4 was studied using high flux calculations with different precision. It was found that oxygen doping can effectively improve the Ionic conductivity and improve its thermodynamic stability. The scheme was validated experimentally [Sci.Rep.5, 14227(2015); Phys.Chem.Chem.Phys.18, 21269(2016)].

Recently, the research team of the Chinese Academy of Engineering Chen Liquan, researcher Li Wei and associate researcher Xiao Ruijuan directed the doctoral student Wang Xuelong. Based on the above oxygen-doped sulfide scheme, the design idea of introducing multiple anions coexisting in the solid electrolyte was proposed. This designed a new oxysulfide solid electrolyte LiAlSO material. The crystal structure of the material was determined by high-throughput calculation based on crystal structure prediction method, and its thermodynamic stability, kinetic stability and ion transport properties were studied. The calculation results show that the compound has a low lithium ion migration barrier in the a-axis direction and belongs to the fast ion conductor, which is expected to be an alternative material for solid electrolyte in solid lithium batteries. This material has been applied for patent protection by the State Intellectual Property Office (patent application number: 201710046965.8). This is the first new structure of solid electrolyte materials developed based on the material genome idea, and the research scope of solid electrolyte materials is extended to the field of oxysulfide and mixed anionic compounds. This research was published as an editorial recommendation in the Physical Review Letters (PhysicalReview Letters 118, 195901 (2017)).

By establishing a high-throughput computing theoretical tool and research platform suitable for the development of new materials for lithium secondary batteries, the researchers initially realized the demonstration application of material genome ideas in the development of new materials for lithium batteries. The successful application of the above material genome method provides a basis for further introducing Informatics into the analysis of high-throughput computational data, realizing the interpretation of material data, and providing the possibility to promote this new research and development model in the research process of other types of materials. The research work in this direction has been strongly supported by the National Natural Science Foundation Committee (112,34013), the Ministry of Science and Technology (2015AA 034201), the Beijing Municipal Science and Technology Commission(D16110000241603), the Youth Innovation Promotion Association of the Chinese Academy of Sciences (2016005) and the Beijing Materials Gene Alliance.

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