Physics towards next generation Li secondary batteries materials: A short review from computational materials design perspective

Abstract

The physics that associated with the performance of lithium secondary batteries (LSB) are reviewed. The key physical problems in LSB include the electronic conduction mechanism, kinetics and thermodynamics of lithium ion migration, electrode/electrolyte surface/interface, structural (phase) and thermodynamics stability of the electrode materials, physics of intercalation and deintercalation. The relationship between the physical/chemical nature of the LSB materials and the batteries performance is summarized and discussed. A general thread of computational materials design for LSB materials is emphasized concerning all the discussed physics problems. In order to fasten the progress of the new materials discovery and design for the next generation LSB, the Materials Genome Initiative (MGI) for LSB materials is a promising strategy and the related requirements are highlighted.