Modeling Electrode Materials
Bridging Nanoscale to Mesoscale
Alexandros Vasileiadis (TU Delft - Applied Sciences)
Ekkes Brück – Promotor (TU Delft - Applied Sciences)
Marnix Wagemaker – Promotor (TU Delft - Applied Sciences)
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Abstract
Computational modeling is shaping the fundamental understanding of key thermodynamic and kinetic properties in batteries, the importance of which is undeniable for the implementation of next-generation batteries, mobile and large-scale applications (chapter 1). In the present thesis, we employ density functional theory (DFT) at the nanoscale and phase field modeling at the mesoscale (chapter 2) to study both state-of-the-art and novel battery chemistries...