Code to simulate multi-domain (Mn-rich) delta-Disordered Rocksalt structures. Performs rejection-free Kinetic Monte Carlo simulations adapted to deal with the distinct timescales for Mn, Ti and Li migration using Statistical Mechanics on Lattices (SMOL) package. The distinct timescales of Mn and Li migration are worked around by implementing canonical montecarlo between Mn hops.
Learn more about this earth abundant, high-performing, multi-domain materials from the following works.
T. Holstun, et. al. Accelerating the electrochemical formation of the δ phase in manganese‐rich rocksalt cathodes. Adv. Mater. 37, 2412871 (2025).