Coupling Density Functional Theory and Discrete Element Method to Predict Volume Change in Batteries and Battery Systems
Year: 2026
Type: preprint
Abstract: In this work, we demonstrate the linkage of density functional theory to predict active material volume change and a microstructure electrode model to estimate battery cell reversible expansion as a function of cell state-of-charge (SOCs) for a set of lithium nickel manganese cobalt oxide (NMC) cathode materials with varying compositions. Cell expansion is a value typically used by cell engineers to estimate the volumetric energy density (VED) of a cell design across SOCs and is coupled with volume change predictions over the life of the battery cell to estimate the mechanical requirements for battery pack design to drive robust operation over the entire design life of the vehicle. This framework enables engineers and researchers to screen new materials, predict cell behavior from first principles and post calendaring electrode properties, and reduce the need for extensive experimental testing. It can also be extended from the cell to module and pack levels, supporting the integration of novel materials into optimized battery systems for automotive and grid storage applications.
Source: ECSarXiv (OSF Preprints)
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7213073954