Coupling Density Functional Theory and Discrete Element Method to Predict Volume Change in Batteries and Battery Systems
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.
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BibTeX
@misc{teel2026coupling,
title = {{Coupling Density Functional Theory and Discrete Element Method to Predict Volume Change in Batteries and Battery Systems}},
author = {Hunter Teel and Jeffrey S. Lowe and Brian Koch and Taylor R. Garrick and Sirivatch Shimpalee},
howpublished = {ECSarXiv},
year = {2026},
month = sep,
doi = {10.1149/osf.io/audnb_v1},
url = {https://osf.io/preprints/ecsarxiv/audnb_v1/},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Coupling Density Functional Theory and Discrete Element Method to Predict Volume Change in Batteries and Battery Systems
AU - Hunter Teel
AU - Jeffrey S. Lowe
AU - Brian Koch
AU - Taylor R. Garrick
AU - Sirivatch Shimpalee
PY - 2026
DA - 2026/09/15
PB - ECSarXiv
DO - 10.1149/osf.io/audnb_v1
UR - https://osf.io/preprints/ecsarxiv/audnb_v1/
AB - 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.
ER -