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A newly developed model may serve as a bridge between quantum mechanical calculations at the atomic scale and devices that could enable next-generation quantum technologies, according to a team of Penn State researchers.
“We establish a new computational model for understanding the dynamics of simultaneous structural and electronic processes in functional and quantum materials, discovering their mesoscale fundamental physics and predicting their functionalities,” said Tiannan Yang, an assistant research professor in materials science and engineering.
The findings, published in the journal NPJ Computational Materials, represent an advance in the phase-field model—a tool for modeling how the internal structures of materials evolve at the mesoscale, which refers to the size of objects and phenomena occurring between the atomic scale and those observable by the human eye, such as crystal grains, magnetic domains, junctions, and nanoscale materials and devices, the scientists said. Predicting and controlling material behaviors at this spatial scale is critical to translating quantum phenomena into functional devices and systems.
“In terms of the phase field model, this is a really important, even transformational event,” said Long Qing Chen, Donald W. Hamer Professor of Materials Science and Engineering. “We now have a phase field model that can simultaneously describe the dynamics of structural and electronic processes. This can be applied to many different problems in functional and quantum materials.”
Understanding how the atoms and electrons inside materials will respond to external stimuli, for example heat, force, electric field, or light, is essential for predicting the material properties and ultimately harnessing the materials’ functionalities, the scientists said.
The phase field method, co-developed by Chen, has emerged over the past several decades as a powerful tool to model microstructure and physical properties at the mesoscale. But the method did not take into account the dynamical interactions between electrons and the crystal lattice, an effect that becomes particularly significant in fast processes excited by strong stimuli.
“Once you hit a material with some stimulus, it is going through a lot of processes,” said Chen, who also has appointments in mathematics and engineering science and mechanics. “And a lot of times those are simultaneous electronic and structural processes. Now, we have a way to describe these together.”
The new model allows scientists to examine the dynamics of these processes—or changes that happen over very short timescales, from picoseconds to nanoseconds—like when researchers shine short pulses of lasers onto a material to alter its electronic properties.
“A lot of properties depend on frequency,” Chen said. “When you apply a field, whether mechanical, electrical, or light at different frequencies, the material will respond differently. This model now lets us look at the frequency dependence of these responses and see how the structure has actually evolved inside the material and how that connects to the properties.”
The findings offer a theoretical framework for understanding and predicting the coupled electron and structural dynamics of excited-state materials and lay the foundation for further mesoscale models for a wide variety of functional and quantum materials, the scientists said.
Quantum materials is a broad term that refers to materials with collective properties governed by quantum behavior, such as special magnetic and electronic ordering phenomena that could lead to revolutionary, next-generation technologies, like quantum computing.
The underlying physics of the phenomena inherent to quantum materials, such as strongly interacting electrons, topologically driven spin, charge, and orbital and lattice textures, will be captured by the computational phase-field method to help researchers and engineers harness the materials’ specific properties, the scientists said.
This research stems from a $2.75 million grant awarded to a Penn State-led team to improve the phase field method. The effort is part of a larger DOE project that aims to integrate computational simulation, software development and experimental validation to accelerate the development and utilization of quantum and functional materials.
Three MatSE doctoral students Aiden Ross, Erik Furton, and Maria Rochow are among Penn State’s twenty-one new National Science Foundation (NSF) Graduate Research Fellowship Program (GRFP) recipients for the 2022-23 academic year. The recipients said the fellowships will give them freedom to explore while enhancing their research.
The focus of Ross’ research is on ferroelectric nanomaterials and explores methods to develop new or enhanced applications. Ross, who works out of the Materials Research Institute, uses theory and computer simulations to explore how a material’s shape, surface, and crystal structure can impact its properties.
Understanding this interplay, he said, is critical to leveraging the unique properties that emerge in nanostructures to produce novel materials with unique properties. Engineering novel materials could play a key role in targeted on-demand drug delivery, high-density dielectric energy storage, piezoelectric nanogenerators, and next-generation solid-state cooling devices.
“The most exciting thing about my research is getting the opportunity to follow my curiosity,” Ross said. “So many strange and exciting phenomena can occur, and I am always interested in finding and testing new explanations. There is essentially an unlimited number of opportunities within computational materials research to follow one’s curiosity and find innovative solutions to humanity’s current problems.”
Ross wants to use his research to create new and useful materials by exploring three-dimensional structures such as nanotubes, multilayers and superlattices. He always wants to encourage greater representation in STEM fields by communicating the science beyond academic journals.
Furton researches the effect flaws such as pores have on the mechanical behavior of additively manufactured metals. Understanding how flaws affect materials, he said, is critical for metal processing technologies such as welding, casting, and powder metallurgy. He said the beauty of additive manufacturing is it allows for the flaws to be repeated, which improves our understanding of these defects and the failures that can result from them.
“For example, we can put a one-millimeter flaw at the very center of a sample, compare it against a two-millimeter flaw and see how much weaker the material is due to the flaw,” Furton said. “Then we run simulations, see how well the simulations agree with the experiments, and those discrepancies help us improve those models.”
Furton said he’s excited about the research because it has the potential for making lightweight load-bearing structures. Before that, he said, we’ll have to understand how flaws affect the mechanical properties of the material.
Furton said the GRFP gives him the funding he needs to continue research he’s passionate about. His goal is to dive deep into the research and help advance the field while understanding the science behind the discoveries.
Rochow researches how ions move through ion conducting polymer membranes. The technology is used in renewable energy applications such as batteries and hydrogen fuel cells.
The fellowship, Rochow said, grants her increased flexibility in deciding which avenues she wants her research to take. It gives her time to explore the most pressing research questions she wants to answer.
She’s excited to be working on the forefront of exploration as the world shifts to sustainably sourced fuels. She’s also fascinated by how the structure relationship of these materials can be manipulated to improve performance.
“I aim to equip myself with the knowledge and skills to become a pioneer who leads the next generation of scientists in finding solutions for a more sustainable, clean-energy future by making meaningful contributions to the field of membrane science, and more broadly to humanity itself,” Rochow said.
Another MatSE doctoral student, Christopher DeSalle, was recognized with an honorable mention.
The NSF program supports outstanding graduate students in the science, technology, engineering, and mathematics (STEM) disciplines; those in STEM education and learning research; and those in social and behavioral sciences, who are pursuing research-based master's and doctoral degrees.
According to the NSF website, “as the oldest graduate fellowship of its kind, the GRFP has a long history of selecting recipients who achieve high levels of success in their future academic and professional careers.” The website states that fellows benefit from a three-year annual stipend of $34,000 along with a $12,000 cost of education allowance for tuition and fees (paid to the institution), opportunities for international research and professional development, and the freedom to conduct their own research at any accredited U.S. institution of graduate education they choose.
Five Penn State MatSE faculty are members of research teams selected for two recently funded Energy Frontier Research Centers (EFRC). The awards are part of a $540 million initiative by the U.S. Department of Energy (DOE) to invest in clean energy technologies and low-carbon manufacturing to help the United States achieve net-zero emissions by 2050.
“Meeting the Biden-Harris Administration’s ambitious climate and clean energy goals will require a game-changing commitment to clean energy—and that begins with researchers across the country,” said U.S. Secretary of Energy Jennifer M. Granholm. “The research projects announced on August 25 will strengthen the scientific foundations needed for the United States to maintain world leadership in clean energy innovation, from renewable power to carbon management.”
More than $400 million of the funds will go toward establishing and continuing forty-three EFRCs, which bring together multi-disciplinary scientific teams to tackle the toughest scientific challenges preventing advances in energy technologies.
125 years for the College of Earth and Mineral Sciences
115 years for the Department of Materials Science and Engineering
The College of Earth and Mineral Sciences (EMS) celebrated its 125th anniversary in 2021, and MatSE continues to celebrate its 115th anniversary through 2022.
Sharing a rich history, EMS traces its beginnings to 1896 with the School of Mines, and MatSE began with the establishment of a strong academic program in metallurgy in 1907.
EMS recognizes that the success and reputation of the college is defined substantially by the achievements of its graduates. To celebrate its 125th anniversary, the college selected a prominent group of alumni whose contributions to the fields of science and engineering have set them apart from their peers and named them 125th Anniversary Fellows. These Fellows join the esteemed group of alumni previously selected as Centennial Fellows in 1996.
The 125th Anniversary Fellows selected are graduates at the prime of their careers in academia, private sector, government, and public service. Of particular attention are those graduates who have demonstrated strong leadership in their respective communities, who have been pioneers in diversity and inclusion, and who have contributed substantially to the welfare of humanity using the skills and knowledge they developed at Penn State.
EMS bestowed 132 alumni with the title of 125th Anniversary Fellow, twenty-eight of whom are from MatSE.
Throughout 2022 MatSE has celebrated the 125th Anniversary Fellows by inviting them to present at the Steidle Café, which features informal, short talks about their hometowns, career paths, travel, hobbies, memories, and current work.
EMS began celebrating its 125th anniversary in the fall of 2020 and continued through 2021. The Crescendo weekend, which was to mark the closing of the anniversary year, was postponed in 2021 due to the COVID-19 pandemic. Thankfully, the celebrations did occur on October 14 and 15, 2022, with the festivities focused on the 125th Anniversary Fellows.
To view more MatSE Family photos, click here.
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The coming decades present a host of challenges for our built environments: a rising global population combined with increasing urbanization; crumbling infrastructure and dwindling resources to rebuild it; and the growing pressures of a changing climate, to name a few.