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cond-mat.mtrl-sci2023
Kinetics of Li transport in vanadium-based disordered rocksalt structures
Zinab Jadidi, Tina Chen, Luis Barroso-Luque +1
Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and…
cond-mat.mtrl-sci2022
Grand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions
Fengyu Xie, Peichen Zhong, Luis Barroso-Luque +2
Monte-Carlo sampling of lattice model Hamiltonians is a well-established technique in statistical mechanics for studying the configurational entropy of crystalline materials. When…