Advanced abuse modelling of Li-ion cells – A novel description of cell pressurisation and simmering reactions

Thermal runaway (TR) is a significant safety concern for Li-ion batteries (LIBs), which, through computational modelling can be better understood. However, TR models for LIBs lack a proper representation of the build-up of pressure inside a cell under abuse, which is integral to predicting cell venting. Here, an advanced abuse model (AAM) is developed and compared to a classical TR model, considering a lithium iron phosphate (LFP) cell case study. The AAM accounts for two additional features: 1) venting, with a novel description of the internal cell pressure governed by the bubble point of the electrolyte/decomposition-gas mixture, and 2) simmering reactions. The novel bubble pressure assumption is validated against experimental data, and we show that the AAM significantly improves the predictions of time to TR and of temperatures after TR. Further, it is shown that there is significant uncertainty in the parameters defining the decomposition reactions for LFP cells. Importantly, cell pressurisation is most dependent on the gases released by the solid electrolyte interphase reaction, and venting is dependent on cell burst pressure and reaction activation energies. The AAM is essential for accurate abuse modelling, due to its improved temperature predictions, and considerably enhances the LIB TR field of study. [Display omitted] •Four reaction system does not describe thermal runaway behaviour fully.•A novel description of internal cell pressure is presented and validated.•A simmering reaction is shown to be important for accurate predictions.•Point of venting is determined by gas generation from SEI and NE reactions.•Advanced abuse model shown to be significantly better than classical model.