UNLV Physicist’s Modeling Theories Aimed at Discovering Materials for Future Tech

UNLV physicist Qiang Zhu’s efforts to accelerate new materials discovery is getting a jumpstart with $1.3 million in grant funding from the National Science Foundation (NSF) and the US Department of Energy (DOE).

His work employs advanced computations to theorize about the design and application of new materials.

Zhu, who joined UNLV in 2016 and was recently promoted to associate professor in physics, is the latest Rebel scientist to earn an NSF CAREER Award, a coveted federal program that supports junior faculty as they launch their research.

The NSF award will provide Zhu funding over the next five years specifically for organic material discovery. Zhu also received an early career award from the DOE in 2021 to look for electrides, rare materials that are thought to have a great potential for future tech development.

From Theory to Reality

The goal of Zhu’s research is to turn the theory of design into creation of materials to help solve everyday problems.

He’s looking at developing organic ferroelectric materials with the potential to improve energy and memory storage for electronics. Such a material would be easier and more economical to manufacture than current materials. Organic ferroelectric materials are typically lightweight, flexible, non-toxic, and environmentally friendly.

Zhu’s group maintains several open source codes for modeling high-throughput materials. His group also plans to create an online database and service where materials modeling theories could be collected and cataloged. This allows others in the field to use these models in their own work, thus fostering the commercialization process through collaboration.

For example, corporate entities could use this service to search for a specific theorized material based on needed attributes they are looking for in the end product and creating connections for research and development within their company. Theories could be tested and refined through collaborations more quickly, leading to a great increase in discovery of new materials.

“The awards allow us to continue developing the necessary computational materials science tools for the community focused on this work, as well as collaborating with others in the industry to explore the potential commercialization of our research down the road.”

Through his current work, and thanks to the NSF CAREER award, Zhu especially hopes to see new organic ferroelectric materials transform energy and memory storage.

Building a Career

Zhu’s interest in physics and chemistry started in high school. He went on to earn a degree in materials science in China, but he learned over time that a commercially focused research and development lab was not for him.

“I began to realize that I don’t have the gift to survive in the lab, and thus I decided to pursue a career as a theorist,” says Zhu.

But that theoretical work is the foundation for later commercial discovery, and the NSF grants are aimed at nurturing it.

While working toward his Ph.D., Zhu developed computer code to predict the makeup of atoms and minerals to better understand the formation and evolution of Earth and other planets.

These minerals deep within the Earth have never been seen by people. Zhu worked to develop coding to theorize and simulate the conditions within the Earth and describe what these elements might look like under those conditions. Through this simulation, a general model of how the Earth has evolved over time, from the big bang to now, can be created.

With the mentorship of his Ph.D. advisor, Artem Oganov at Stony Brook University, Zhu was encouraged to branch out and explore new areas. This helped him discover computational mineral physics and led to his passion for using this process to develop theories for the creation of new materials with unique electrical properties, such as electride and ferroelectric materials.

“Thanks to Oganov’s advice, I became what I am now,” Zhu says. “I hope to impart the same passion he drove in me to my own students now and for years to come.”


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