Physical chemistry chemical physics : PCCP
Suitability of the ReaxFF potential for MD modeling of lithium across low and high temperatures.
P S Krstic, S Dwivedi, A C T van Duin, B E Koel
Published: 202610.1039/d5cp03414k
Abstract
Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries yet remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials from 100-1000 K…
Preview only. Read the full abstract at the source