COMPUTER MODELLING METHODS FOR PREDICTING PERFORMANCE OF CATHODE MATERIALS FOR LITHIUM-ION BATTERIES

Abstract

Electrical conductivity, in particular ionic conductivity, is one of the major obstacles for further improvement of lithium-ion batteries and is expected to remain so in the foreseeable future. Without the high ionic conductivity of LiCoO2 it would not be possible to create Li-ion batteries based on it. Computer simulation is an important and critical component for the search of the best materials for Li-batteries. Increasing productivity while maintaining the accuracy of the calculations is the main condition for the selection of materials. In this study, we propose a new method based on the combined use of methods of crystal analysis and density functional theory. This method allows to plot topologies of the most energetically favorable migration paths and to analyze the value of the radius of channels without the use of resource-intensive computations.

Keywords

• lithium ion batteries
• supercapacitors.