H. Akanang

Phonon-Driven Limitations of AI-Predicted Stability in Li-Ion Anode Materials: A Computational Meta-Analysis of Vibrational Instabilities

Machine learning interatomic potentials (MLIPs) and high-throughput density functional theory (DFT) screening have dramatically accelerated the discovery of Li-ion battery anode materials; however, a critical gap persists between computational stability predictions and real-world synthesis feasibility. This study prese...