ON THE VIGOR OF NEB METHODOLOGY TO EXPLORE DIFFUSION MECHANISM IN LITHIUM-ION BATTERIES

Abstract

The electrical energy required by modern devices including portable electronics and electric vehicles is usually provided by lithium-ion batteries (LIB) which have earned prime research and industrial attention these days. The issues which are being addressed to improve the performance of LIBs include charge/discharge rates, power/energy density, reliability and cost. The charging and discharging processes involve diffusion of lithium ions which is key transport mechanism in the LIB. The understanding of diffusion and related parameters is at heart of LIB which is achieved by different experimental methods and theoretical strategies which works to provide an access to minimum energy path (MEP) of the ions. The current computational resources are very helpful to find MEP via number of techniques out of which nudged elastic band (NEB) is very easy and effective molecular dynamics-based method. This review sheds light on diffusion mechanism involved in LIBs and a comprehensive look into NEB study of the ionic transport to find the MEP for transition states. The diffusion processes related to lithium ions in different reported materials using NEB method for finding minimum energy barrier of hooping are described.