During hot-forming of Al-Mg alloy to make the lift gate of a car, nanowires were formed due to dynamic oxidation at adhered interfaces. Reactive molecular dynamics shows that Al nanowire deformation is drastically different in vacuum and O2.
Take DFT-predicted elastic and fracture properties of electrode materials and their interfaces into nano- and micro-structures to predict the lithiation induced stress and failure of composite electrodes.
Using density functional theory (DFT) informed thermodynamics, we can identify the dominant diffusion carriers and their diffusion pathways. Currently, we are designing high energy density cathode materials and artificial solid electrolytes interphase (SEI) protecting the electrode surface for Li-ion batteries; and strain engineering catalyst for low temperature solid oxide fuel cells.