Computational materials research involves the use of computer algorithms and simulations to make realistic predictions about the properties and thermodynamic stability of materials. They serve a critical role in the discover of high-performing materials which, in turn, drives technological advancements. Computation plays a key role in the discovery of batteries, solar cells, integrated circuits, jet engines, and more. The development process for new technologies looks something like this:

  1. Computational scientist constructs a model for a promising alloy system.
  2. The model is used to determine naturally-occuring crystal structures, including at non-zero temperatures.
  3. The properties of the alloy are investigated. Will this material outperform what we already have?
  4. If results are promising, metallugist and/or experimentalist take over and work to fabricate the material, confirming computational results.
  5. Engineers proceed to use the material in the design of new technologies.
  6. You get better solar panels on your roof.

My hope is that this webpage will be a resource for students interested in pursuing a career modeling. Here you will find resources for learning about the field as well as research projects that you could work on in my group.

See the sidebar on the left for example projects that you could jump in on.