Browsing Theses and Dissertations (Physics) by Subject "Computational modeling workflow"

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Density functional tight-binding and cluster expansion studies of lithiated/sodiated silicon anodes for high-energy-density batteries

Phoshoko, Katlego William (2020)

This work presents a computational modelling workflow that uniquely combines several techniques, proposed as a means for studying and designing high-energy-density electrodes for the next-generation of rechargeable ...