PhD Thesis Proposal: Andrew Pike

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Meeting ID: 943 9477 8117
Passcode: 217677

"First principles materials discovery and design for photovoltaic and solar thermal alloys using high throughput methods"

New materials discovery and design is a labor-intensive process from an experimental point of view. With high-throughput density functional theory (DFT) computations the properties of tens of thousands of hypothetical materials can be calculated without experimental input. From these materials we can search for the best materials for a given task, uncovering new candidates that may not have been obvious. Publicly available databases, such as the Materials Project, have made this task more approachable than ever. However, something that is commonly lacking from high throughput searches is the inclusion of disordered materials. Controlling a compound’s properties by alloying it with other compounds is an important design technique that opens new possibilities for tuning a material to suit a task. The treatment of disorder is computationally intensive due to the fundamental nature of DFT leading to the exclusion of disordered materials from computational high-throughput searches.

In this proposal I will present my previous and ongoing work on this topic including photovoltaic materials and high entropy alloys for solar thermal power. I will discuss several methods of addressing the disorder found in solid solutions from DFT and how these can be used together to accomplish a high throughput screening that includes disordered materials to predict their thermodynamic stability and other properties. The aim of this is to enable the creation of better materials that could, for example, lead to the faster adoption of the use of solar power.

Thesis Committee

• Geoffroy Hautier (chair)
• Jifeng Liu
• Tucker Burgin
• Wenhao Sun (University of Michigan)

Contact

For more information, contact Julia Abraham at julia.s.abraham@dartmouth.edu.