Speaker
Description
Lithium-ion batteries have been widely used as a solution for portable energy storage over the years, however, the rising demand for high-energy-density batteries calls for the design of new high-performing electrode materials. Magnesium-based batteries emerged among alternatives to lithium-ion batteries, however, further studies are still required to help accelerate developments toward their commercialisation. In this work, we present the self-consistent charge density-functional tight-binding (SCC-DFTB) parameterization of the Mg-Si system. The developed parameters are validated against available experimental data and calculated DFT results using Mg, Si and Mg-Si systems. The structural properties obtained by applying the parameter set show good agreement with the experimental values, and by modelling the electronic properties of the Mg2Si supercell the set is shown to handle large systems. The Mg-Si SCC-DFTB parameters from this work paves the way for further investigations, as they will make it possible to study and predict the behaviour of Mg-Si-based electrode materials through computer simulations.
Level for award;(Hons, MSc, PhD, N/A)?
N/A
| Apply to be considered for a student ; award (Yes / No)? | No |
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