Speaker
Description
Lithium-ion batteries are a crucial technology for energy storage and cathode materials play a key role in their performance. Core-shell architectures are emerging as an effective strategy to address structural degradation and phase instability in lithium-rich cathodes such as Li2MnO3. By stabilising interfaces, these heterostructures enable improved electrochemical performance and enhanced material stability. However, practical applications are hindered by challenges in synthesising uniform structures, modelling atomic-scale behaviour at the interface and achieving a stable, coherent connection between the core and shell. To explore these interfacial challenges, we constructed Li2MnO3/Li0.69MnO core-shell structures using a custom integration framework that ensures charge neutrality, realistic separation distances and optimised atomic alignment. Molecular dynamics simulations were then employed to investigate how varying shell thicknesses (5 Å, 15 Å, and 25 Å) influence interfacial integrity and structural evolution under multiple thermodynamic constraints. Shell thickness was found to play a critical role in stabilising the interface, with thicker shells (25 Å) promoting structural coherence and reducing atomic disorder. In contrast, thinner shells introduce localised strain and lattice mismatch that can compromise interface stability. These results provide atomistic insights into how shell morphology affects structure and stability at the core-shell interface, offering valuable guidance for the rational design of durable and efficient lithium-rich cathodes for next-generation lithium-ion batteries.
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