Molecular Dynamics Investigations of the Melt-Quenched Phase of Mg-Doped Li-Rich Anti-Perovskite

SK Moharana and PP Kumar, CHEMPHYSCHEM, 26 (2025).

DOI: 10.1002/cphc.202401156

Molecular dynamics simulation emulating the conventional melt-quenching technique is carried out to investigate the local structural and dynamical properties of Mg-doped Li-rich anti-perovskites, Li2.8Mg0.1OCl. The melt-quenched structure stabilizes in the native cubic phase of ABX3, with a volume expansion of about 6.3%. While LiCl, Li2O, or MgCl2 phases are absent, sub-nanoscopic MgOm moieties are found dispersed in the matrix. The defect-rich cubic phase of the quench has a substantial amount of positionally disordered Cl and O sites. The Li+ mobility in the matrix is found to be very close to that of the ideal crystalline phase.

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