Professor Sara Kadkhodaei makes materials research breakthrough

Sara Kadkhodaei, assistant professor in Civil and Materials Engineering at UIC

UIC researchers made a breakthrough with their materials research that has the potential to change industries around the world.

Sara Kadkhodaei, assistant professor in Civil and Materials Engineering at UIC, and her PhD student Ali Davariashtiyani, recently had a research paper published in APS journal – Physical Review Materials. The paper titled “Phonon-assisted diffusion in bcc phase of titanium and zirconium from first principles” unravels the underlying reason for the extraordinary fast diffusion phenomenon in a group of solids by using a fundamental technique that bridges quantum mechanical calculations at the electronic level to mass transport phenomenon at the macroscopic real-life scale.

The revelation can impact a wide range of industries. Researchers look for materials with specific properties to achieve certain performance levels, and gaining this new understanding about a specific process in materials is key to the design of future materials for all industrial applications. Since this research focuses on the diffusion process in materials, its outcome impacts alloy and metal processing and energy industries.

“The findings of this research can aid the materials community for discovery and design of materials that are fast diffusers,” she said. “For example, a large amount of effort in the research community is focused on fining materials with fast diffusion properties for next-generation batteries and fuel cells. Engineering all solid-state batteries paves the way toward design of fuel-free cars and airplanes. However, to achieve this goal, designing materials with very specific properties including high mass conductivity are essential.”

While the discovery of new materials traditionally relied on trial and error approaches or heuristic methods, the advent of computational capacities provides the scientists with new approaches such as computer simulations. And Kadkhodaei’s research group focuses on enabling computer-aided research in the field of materials science.

“For any computer simulation we require a robust underlying theory that can mimic reality. This research provides a new theory for modeling diffusion in a certain group of solids,” she said. “The ultimate goal is to predict diffusion properties in a certain group of solids without requiring any experimental input. Additionally, computer calculations are much cheaper and faster than experimental measurements, the predictive capability of this project will contribute to reduce the time and cost of future materials discovery and optimization.”

The research is supported by Kadkhodaei’s startup grant at UIC, and computational calculations were performed on the NSF-sponsored Extreme Science and Engineering Discovery Environment resource.

Learn more about her research at