The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives.With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow,many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed.
Inorganic solid electrolytes have distinguished advantages in terms of safety and stability,and are promising to substitute for conventional organic liquid electrolytes.However,low ionic conductivity of typical candidates is the key problem.As connective diffusion path is the prerequisite for high performance,we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data(ICDD)database by calculating conduction pathways using Bond Valence(BV)method.There are 109846 inorganic crystals in the 2004 ICDD database,and 5295 of them contain lithium.Except for those with toxic,radioactive,rare,or variable valence elements,1380 materials are candidates for solid electrolytes.The rationality of the BV method is approved by comparing the existing solid electrolytes’conduction pathways we had calculated with those from experiments or first principle calculations.The implication for doping and substitution,two important ways to improve the conductivity,is also discussed.Among them Li2CO3 is selected for a detailed comparison,and the pathway is reproduced well with that based on the density functional studies.To reveal the correlation between connectivity of pathways and conductivity,/-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example,and many experimental and theoretical studies are in process to indicate the relationship between property and structure.The BV method can calculate one material within a few minutes,providing an efficient way to lock onto targets from abundant data,and to investigate the structure-property relationship systematically.
