Graduate Student Seminar
January 31, 2025
10:00 a.m. ET
McConomy Auditorium, First Floor Cohon University Center
Optimal Discovery of multi-dimensional Pareto Sets in High Entropy Alloys
Recent advancements in materials discovery have shifted from traditional, labor-intensive methods to data-driven, informatics-based approaches. High-throughput (HTP) experimentation and computation dominate current efforts but are constrained by practical limitations such as resource availability and human decision-making bottlenecks. To address these, framing materials discovery as an optimal experimental design problem has emerged as a promising paradigm. In this talk, I will explore the application of Bayesian Optimization (BO) in the targeted exploration of the CoCrFeNiVAl FCC high-entropy alloy space. This integrated framework identifies Pareto-optimal solutions across performance metrics, including strength, hardness, and strain rate sensitivity, while leveraging advanced cyber-physical workflows. By utilizing only 0.15% of this vast design space, our iterative synthesis-characterization-testing loops achieved unprecedented acceleration in discovering optimal alloy compositions. The results highlight the efficiency of Bayesian-guided discovery in navigating complex, multi-objective spaces and the insights gained into the underlying chemical and microstructural drivers of alloy performance. I will also discuss current challenges, the impact of these findings on alloy optimization processes, and future opportunities for integrating AI/ML-assisted simulations with experimental workflows. This approach represents a significant step toward autonomous materials design and scalable multi-objective materials optimization.
Raymundo Arróyave
Segers Family Dean’s Excellence Professor, Presidential Impact Fellow and Chancellor’s EDGES Fellow, Department of Materials Science and Engineering, Texas A&M University
Arróyave received his Ph.D in Materials Science from the Massachusetts Institute of Technology in 2004. After completing a postdoctoral stay at Penn State, he joined the department of Mechanical Engineering at Texas A&M University in 2006, becoming a founding faculty of the Department of Materials Science and Engineering in 2013. His main areas of interest include: 1) computational thermodynamics and phase stability in structural and functional materials; 2) kinetic processes and microstructure evolution simulation; 3) multi-scale computational materials science; 4) simulation-assisted materials design; 5) machine learning and artificial intelligence-enabled materials discovery; 6) Integrated Computational Materials Engineering in Additive Manufacturing. He has worked on a number of materials classes including structural and functional alloys, thin films, and nano materials with applications in energy, transportation, etc. He has received several honors and distinctions including the NSF CAREER Award , the TMS 2019 Brimacombe Medal and the 2023 Acta Materialia Silver Medal. He has authored or co-authored close to 300 peer-reviewed articles and conference proceedings.
Upcoming Events
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March 14 2025
10:00 AM ET
Materials Science and Engineering
A Journey from Atoms to Materials: Computationally-Guided Discovery and Design of Functional Materials, presented by Prashun Gorai, Rensselaer Polytechnic Institute
McConomy Auditorium, First Floor Cohon University Center
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March 21 2025
10:00 AM ET
Materials Science and Engineering
Thermophysical and Thermochemical Properties of Transition Metal Diborides up to and above 3000 degrees, presented by Scott J. McCormack, University of California, Davis
McConomy Auditorium, First Floor Cohon University Center
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March 28 2025
10:00 AM ET
Materials Science and Engineering
Deciphering microscopic mechanisms driving assembly and flow of soft materials, presented by Vikram Jadhao, Indiana University, Bloomington
McConomy Auditorium, First Floor Cohon University Center
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April 11 2025
10:00 AM ET
Materials Science and Engineering
The Green Steel Revolution, presented by Sara Hornby-Anderson
McConomy Auditorium, First Floor Cohon University Center
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April 18 2025
10:00 AM ET
Materials Science and Engineering
presented by Robert Macfarlane, Massachusetts Institute of Technology
McConomy Auditorium, First Floor Cohon University Center
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April 25 2025
10:00 AM ET
Materials Science and Engineering
Oxide Dispersion Strengthening via Additive Processing: A Revolutionary New Approach for High Temperature Alloys, presented by Michael J. Mills, The Ohio State University
McConomy Auditorium, First Floor Cohon University Center