中国物理B ›› 2026, Vol. 35 ›› Issue (1): 18201-018201.doi: 10.1088/1674-1056/ae111b

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

Liqi Wang(王力奇)1,2, Ruijuan Xiao(肖睿娟)1,2,†, and Hong Li(李泓)1,2   

  1. 1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
  • 收稿日期:2025-08-14 修回日期:2025-10-02 接受日期:2025-10-09 发布日期:2025-12-30
  • 通讯作者: Ruijuan Xiao E-mail:rjxiao@iphy.ac.cn
  • 基金资助:
    This work was financially supported by the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB1040300) and the National Natural Science Foundation of China (Grant No. 52172258).

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

Liqi Wang(王力奇)1,2, Ruijuan Xiao(肖睿娟)1,2,†, and Hong Li(李泓)1,2   

  1. 1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2025-08-14 Revised:2025-10-02 Accepted:2025-10-09 Published:2025-12-30
  • Contact: Ruijuan Xiao E-mail:rjxiao@iphy.ac.cn
  • Supported by:
    This work was financially supported by the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB1040300) and the National Natural Science Foundation of China (Grant No. 52172258).

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摘要： 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.

关键词: electrode materials, ion (de)intercalation, dynamic simulation, machine learning potential

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.

Key words: electrode materials, ion (de)intercalation, dynamic simulation, machine learning potential

中图分类号:  (Lithium-ion batteries)

  • 82.47.Aa
82.20.Wt (Computational modeling; simulation) 82.20.Fd (Collision theories; trajectory models) 66.30.Pa (Diffusion in nanoscale solids)