Graduate Student Seminar
March 14, 2025
10:00 a.m. ET
McConomy Auditorium, First Floor Cohon University Center
A Journey from Atoms to Materials: Computationally-Guided Discovery and Design of Functional Materials
Technological developments often rely on specifically designed materials and molecules. The increasing pace of technology development, coupled with rising energy needs and climate challenges, requires faster approaches for materials discovery. Historically, materials have been discovered by trial-and-error approaches that rely on chemical intuition. Designing materials with tailored properties is challenging because of the astronomical number of possible compounds and structures, and materials behaviors that do not adhere to standard chemical intuition. Computations have made great strides in accelerating materials development, but many challenges remain. We are addressing some of these challenges, including how to bridge the gap between theoretical predictions and real materials. In this talk, I will share our latest work on the discovery and design of wurtzite ferroelectrics, and modeling of defects and disorder in materials, including wide bandgap semiconductors and solid electrolytes.
Prashun Gorai
Assistant Professor
Rensselaer Polytechnic Institute
Dr. Gorai is an Assistant Professor in Chemical & Biological Engineering at the Rensselaer Polytechnic Institute and holds a joint appointment at the National Renewable Energy Laboratory (NREL). He received his bachelor’s degree from IIT Madras (India) and his PhD from the University of Illinois at Urbana-Champaign. He was a postdoctoral fellow at the Colorado School of Mines and NREL. Dr. Gorai was previously a research assistant professor at Mines. His research team uses quantum-chemical calculations, high-throughput computing, and machine learning to discover and design functional materials for energy conversion and storage, next-generation microelectronics, and environmental sustainability. He closely collaborates with experimentalists in the US and internationally. The International Thermoelectric Society awarded him the Young Investigator Award in 2022, and the Royal Society of Chemistry (Materials Horizons) recognized him as an Emerging Investigator in 2020. He is a recipient of the Chemistry of Materials Lectureship and Best Paper Award 2023.
Upcoming Events
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May 1 2025
3:00 PM ET
Materials Science and Engineering
"Investigating the Surface and the Defect Structures of Laser Powder Bed Fusion Haynes 282 with Complex Geometry" presented by Junwon Seo
6142 Scott Hall
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May 7 2025
3:00 PM ET
Faculty Insights with Erica Fuchs
Please join us for CMU Engineering's virtual program, "Faculty Insights: A 20 Minute Briefing." In this series, faculty will share insights into their research, its impact, and provide perspective for the future of the field.
Virtual, link provided to registrants