Molecular dynamics simulations of lithium-ion batteries at high temperatures
Paper ID : 1554-ICNS
Sajad Kargar1, Javad Kargar *2, Mohammad Karimi3, Ali Moosavi4
1Center of Excellence in Energy Conversion (CEEC), School of Mechanical Engineering, Sharif University of Technology, Azadi Avenue, P. O. Box 11365-9567, Tehran, Iran
2Department of Mechanical Engineering, University of Kashan, Kashan, Iran
3Department of Mechanical Engineering, Islamic Azad University Central Tehran Branch, Tehran, Iran
4Mechanical engineering, Sharif university of technology, Tehran, Iran
Energy storage technologies are critical in addressing the global challenge of clean sustainable energy. Spinel lithium manganates have attracted attention due to their electrochemical properties and also as promising cathode materials for lithium-ion batteries. The current study focused on the effects of high temperatures on the materials, in order to understand the sustainability in cases where the battery heats up to high temperature and analysis of lithium diffusion aids in terms of intercalation host compatibility. Molecular dynamics simulations carried out to predict high temperature behaviour of the spinel systems. The NVE ensemble was employed, in the range 273.15 - 4500K. The melting temperature, lithium-ion diffusion and structural behaviour were monitored in both supercell systems. LiMn2O4 indicated a diffusion rate that increased rapidly above 1500K, just before melting (~1800K) and reached its maximum diffusion at 2.506 × 10-7 cm2s-1 before it decreased.
Molecular dynamics simulations, Lithium-ion batteries, Temperatures
Status : Abstract Accepted (Poster Presentation)