Computational Materials

The computational materials project is a stream of the freshman research initiative. FRI is designed to provide undergraduates with an opportunity to participate in research and learn about the process of doing science instead of just learning about scientific results from textbooks. These two aspects of science (the process and the results) are really very different, and in the standard curriculum, we tend to focus on teaching scientific results and neglect showing students how to discover new things. In this stream, students will be taught how to calculate properties of materials using computational methods based upon quantum chemistry and statistical mechanics. Over the course of the spring semester, students will start on their own research projects and work with the stream assistants and mentors to discover properties of new particles or develop computational methods. The students who enjoy and make progress in their research will have the opportunity to continue in the summer, in the fall for undergraduate research credit, and throughout their undergraduate program.

Stream Research

The world’s energy demands are expected to increase dramatically in the next 50 years. Increasing demands for energy put pressure on fossil fuel resources, the burning of which contributes to climate change. Energy options such as wind, solar, and tidal are promising energy alternatives to conventional fossil fuels. Also exciting is the potential societal-scale transition from conventional internal combustion engine-based vehicles to electric vehicles. However efficient energy storage technologies are critical for effective utilization of these energy resources and complete electrification of vehicles. Lithium-air battery technology is a promising candidate for energy storage due to its high theoretical energy density (comparable to gasoline) and utilization of ambient air, but many scientific challenges exist to realize its full potential. Fuel cells, another promising technology with scientific challenges, utilize a fuel to convert chemical energy to electricity through a chemical reaction. One challenge of both fuel cells and Lithium-Air batteries is the need to find an effective catalyst for both the oxidation and reduction reactions for the charging and discharging that occurs at the cathode. In FRI stream, Computational Material, students will investigate candidates for catalytic materials for alternative energy technologies such as Lithium-air batteries and fuel cells.

Students will also have the opportunity to explore computational methods used to model materials. One problem students will investigate is determining the structure of materials (how atoms are arranged), which involves finding the global minimum of the potential energy of the atoms. This is a very difficult problem for high dimensional systems since the number of minima scale exponentially with the number of atoms! In this stream, we would like to investigate the efficiency and accuracy of existing methods for global optimization and develop new methods for finding the global minima.

More information about computational materials research can be found at the Henkelman group research page.