Speaker
Description
Layered LiNiO2 (LNO) is a promising cathode material for lithium-ion batteries due to its high theoretical capacity and potential for reduced reliance on costly cobalt; however, its structural evolution during phase transformations critically influences performance. In this study, atomistic simulations were employed to investigate the effects of Mn and Co doping on the amorphisation–recrystallisation behaviour of LNO. Nanospherical models of pristine and doped LiNiO2 were constructed to capture nanoscale and surface effects. Following amorphisation and controlled recrystallisation, the pristine system exhibited near-complete structural recovery, forming a well-ordered layered phase with minimal residual disorder and no observable grain boundaries. In contrast, Mn- and Co-doped systems followed altered recrystallisation pathways. Although overall structural recovery was achieved, residual features such as Li/Ni cation mixing and local lattice distortions persisted. These effects were more pronounced in Co-doped systems, while Mn doping resulted in comparatively lower disorder. These findings demonstrate that transition metal doping significantly influences recrystallisation dynamics and nanoscale structural ordering in LiNiO2. The observed cation disorder and local heterogeneity highlight the role of dopants in shaping post-recrystallisation material properties, providing atomistic insight into the relationship between doping and phase transformation behaviour.
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |