Speaker
Description
Abstract:
The rising demand for compact, high-performance batteries, driven by the rapid expansion of portable electronics, has been effectively met by the rise of lithium-ion battery (LIB) technology. As the most viable energy storage solution to date, LIBs have become the cornerstone of the modern energy industry, powering everything from everyday consumer gadgets to the latest electric vehicles. Within this field, Li-rich manganese-based layered oxides (LLOs) stand out as particularly promising cathode materials due to their exceptional specific capacity and energy density. However, their transition to widespread practical use is currently stalled by significant technical hurdles, most notably poor cycling stability, structural degradation, and the phenomenon of voltage fade. To address these limitations, this study employs first-principles calculations to investigate the fundamental properties of a Li1.2Mn0.8O2 supercell. This computational foundation was further enhanced by a genetic algorithm approach within a cluster expansion framework, which was used to explore the configurational space of Sn-doped LLO in search of new stable phases. This rigorous ground-state search successfully generated 29 new phases, mapping out the miscible gaps and constituent regions while highlighting three specific configurations as the most stable and favourable. The reliability of these results is underscored by a cluster expansion cross-validation score of less than 5 meV/atom, confirming the high degree of accuracy in our search for a more resilient battery architecture.
Keywords: Lithium-ion batteries, Li-rich layered oxides, Cluster expansion, Tin doping, First-principles calculations.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |