Using Quantum Chemistry and Machine Learning Methods to Control Impurities in Materials

When Addis Fuhr was growing up in Bakersfield, California, he enjoyed visiting the mall to gaze at crystals and rocks in the gem store.

"I was always fascinated and loved how the different crystals looked and how they would get their different colors," he said. "I now know it's from impurities."

It was impossible to see at the time, but the future Alvin M. Weinberg Fellow at the Department of Energy's Oak Ridge National Laboratory had identified a potential career option. Growing up in immigrant communities near downtown Bakersfield and later in the Los Angeles South Bay, he had no idea what careers might be available for someone who loved crystals.

"I thought rocks and rock colors and crystals were cool," Fuhr said. "I had no idea how they would be useful." Through some strange serendipity, in college where he happened to find an expert in it, and in graduate school where he learned proper scientific techniques, he has figured it out. 

"Where I grew up, not many people went to college. So, when I did go to college, becoming a doctor or lawyer were the only career paths I knew," he said. He began as a pre-law student, but did not like it, he said.

Fuhr had friends studying engineering, and "they were all doing very cool, fun stuff, and they told me about job opportunities. And this was perfect for me."

He discovered that he loved chemistry and chemical engineering and double-majored at California State University, Long Beach, for his undergraduate degree, starting the path that led to his current role as distinguished staff fellow at ORNL's Center for Nanophase Materials Sciences.

In college, he joined Xianhui Bu's crystallography lab in the chemistry department where they would synthesize new crystals. They made "really cool images of all the different crystal structures," he said, and that early fascination in crystals as a boy now had a scientific focus.

Fuhr enrolled in graduate school at the University of California, Los Angeles, where he joined the research groups led by Philippe Sautet and Anastassia Alexandrova and received his doctoral degree in chemical engineering in 2019. He was, he said, more interested in the physical properties of materials than in producing them, so he honed skills in computing, quantum chemistry, ultra-fast spectroscopy and electrochemical and x-ray characterization of materials.

He was "fascinated with defects," closing the loop that started as a kid marveling at the delightful defect-causing colors of rocks in a gem store when he had no idea how such an interest could be useful.

Fuhr's doctorate journey was somewhat unusual. As an African American Partnership Program Fellow at Los Alamos National Laboratory, he gained experimental experience to supplement his theoretical experience at UCLA. His dissertation focused on elucidating defects, now in quantum dots.

That research helped reveal mechanisms for photon emission, electron transport and magnetism arising from defects in quantum dots, improving their performance for applications such as solar windows and solar cells, transistors and microelectronics and LEDs. He attended UCLA to develop the theories, and concurrently worked at a DOE national laboratory to test them out.

After graduating from UCLA, Fuhr went to work for Mitre Corp. but realized he liked basic science research more than applied science. He came to ORNL in 2021, taking advantage of the collaborative research environment. He uses quantum chemistry and machine learning methods to understand and determine ways to control impurities in materials, predict their structure-property relationships and develop better artificial intelligence-driven frameworks for theory-experiment matching. He also wants to accelerate the path to commercialization of new materials.

This research requires discipline, and Fuhr credits his experience becoming a black belt karate champion as a middle-schooler that laid a foundation for focus, dedication, practice and perspective. Back then, those attributes helped him place second nationally and sixth internationally in karate competitions. Now, that martial-arts mentality serves him well as a materials scientist.

"The world's greatest innovations begin with material science," Fuhr said, explaining how society can benefit from such research. For example, "computer screens and monitors use LEDs, but someone had to invent a material that could make blue light. The timeline from discovery to marketplace took 20 years."

Using machine learning, "I would like to streamline that. I would like to figure out ways in which we can discover new materials, and once we discover them, figure out ways to make them useful quicker," he said.

And ORNL is a great place to do it, he added. "ORNL is one of the biggest leaders in this area. In some places, you have to make the case for using machine learning. Here, a lot of people are doing it. There is a lot of energy here in materials science," he said, pointing to the collaboration he has with Rama Vasudevan, who leads CNMS' Data NanoAnalytics Group.

Fuhr said he has had great mentors while working as a staff scientist, right out of the gate. Bobby Sumpter, ORNL Corporate Fellow and head of CNMS' Theory and Computation Section, and Panchapakesan Ganesh, who leads CNMS' Nanomaterials Theory Institute, have been instrumental.

"The Weinberg Fellowship allowed me to have great mentorship from both Bobby and Ganesh, while also starting as an independent staff scientist. So, I get the best of both worlds, and it is, I think, extremely valuable for transitioning to a national lab staff scientist."

"Hopefully I will have many more collaborations. There are so many groups here," Fuhr added.

He credits his father, an insurance salesman with a degree in literature, for instilling a love of reading. Among his favorite authors is John Steinbeck, who wrote prolifically about the Central Valley area of California where Fuhr was raised. While Breaking Bad is by far his favorite television series, Quentin Tarantino movies also have a place in his heart – the famed director references Knoxville, Tennessee, in many of his films, where he lives now, and placed many of his films in the South Bay section of Los Angeles, where Fuhr lived as a teenager.

Fuhr enjoys living in Knoxville with his girlfriend, a human resource professional, and looks forward to his father moving to Knoxville as well. It's the perfect combination of urban and suburban, he said. They enjoy hiking, and he has started mountain climbing and Brazilian Jiu Jitsu. - Lawrence Bernard

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