[18p-S2_204-1~10] 23.1 Joint Session N "Informatics"

3:30 PM - 3:45 PM JST(6:30 AM - 6:45 AM UTC)

[18p-S2_204-6] Analysis of Structural Stability and Irreversible Changes in Li-Ion Battery Cathode Materials Using uMLIP

〇Kota Matsumoto¹, Takahiro Hirai¹ (1.Matlantis Corp.)

Keywords:

Li-ion battery,cathode,Computational Chemistry

To improve the capacity of Li-ion battery, understanding the atomistic mechanisms of structural degradation in cathode materials during charge-discharge cycles is essential. In this study, we performed a comprehensive search for crystal structures and phase transition pathways in Li_1-xCoO₂ (x = 0, 0.5) using the uMLIP (PFP) on Matlantis^TM combined with the SC-AFIR method. Our analysis revealed that in the delithiated state (x = 0.5), the material undergoes a phase transition to a monoclinic structure with a remarkably low activation barrier. This finding aligns well with the structural instability experimentally observed in deeply charged states. Furthermore, we successfully identified reaction pathways for irreversible structural changes, including Co migration into the Li layer. These results demonstrate that our approach can efficiently predict complex phase transition behaviors with accuracy comparable to DFT but at a significantly lower computational cost. We will also report on the application of this method to other cathode materials.