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De Novo Computational Methods for Simulating Energy Materials

Slide - The Multi-Scale Challenge for Energy Materials: Charge transfer

A joint team from Materials Science, Chemistry, and Computer Science, will develop a new multi-scale approach to simulate how ions and electrons move in real engineering materials and devices.

The impact of environment on forming and machining light-weight materials

This figure shows during hot-forming of Al-Mg alloy to make the lift gate of a car, nanowires were formed at adhered interfaces. Reactive molecular dynamics shows that Al nanowire deformation is drastically different in vacuum and O2.

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.

Predicting chemical-mechanical degradation in Li-ion batteries

Si_nanowire - Figure shows to design always conducting Si-CNT nanostructure, the weak Si/CNT interface contributes to cracks in Si in Si-CNT core shell structure during lithiation (as seen in the computed stress field model and by situ-TEM)

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.

Electron and ion transport in complex materials and interphases

Direct calculation of diffusion carriers and ionic conductivity from DFT.

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.