Charge-informed machine learning molecular dynamics reveals that Mn3+ migration initiates the disordered-to-spinel-like phase transformation in Li_xMn0.8Ti0.1O1.9F0.1, with tetrahedral Mn2+ emerging only after spinel-like ordering forms.
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Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine learning interatomic potentials
Charge-informed machine learning molecular dynamics reveals that Mn3+ migration initiates the disordered-to-spinel-like phase transformation in Li_xMn0.8Ti0.1O1.9F0.1, with tetrahedral Mn2+ emerging only after spinel-like ordering forms.