Rajnendra Singh

Unraveling Lithium Storage and Defect-Modulated Transport in 2D Copper Boride: From First Principles to Machine-Learned Molecular Dynamics

In this work, we combine first-principles calculations, ab initio molecular dynamics (AIMD), and machine-learning-interatomic-potential molecular dynamics (MLIP-MD) to investigate lithium storage and transport in two-dimensional Cu$_8$B$_{14}$, including an experimentally identified line-defect configuration. Pristine...