EDIS: A simulation software for dynamic ion intercalation/deintercalation processes in electrode materials

Abstract As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery’s capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex ion intercalation and deintercalation processes, accompanied by defect formation and structural evolution. However, the microscopic mechanisms underlying processes such as cation disordering, lattice oxygen loss, and stage structure formation are still not fully understood. To address these challenges, we have developed the Electrode Dynamic Ion Intercalation/Deintercalation Simulator (EDIS), a software platform designed to simulate the dynamic processes of ion intercalation and deintercalation in electrode materials. Leveraging high-precision machine learning potentials, EDIS can efficiently model structural evolution and lithium-ion diffusion behavior under various states of charge and discharge, achieving accuracy approaching that of quantum mechanical methods in relevant chemical spaces. The software supports quantitative analysis of how variations in lithium-ion concentration and distribution affect lithium-ion transport properties, enables evaluation of the impact of structural defects, and allows for tracking of both structural evolution and transport characteristics during continuous cycling. EDIS is versatile and can be extended to sodium-ion batteries and related systems. By enabling in-depth analysis of these microscopic processes, EDIS provides a robust theoretical tool for mechanistic studies and the rational design of high-performance electrode materials for next-generation lithium-ion batteries.