Graduate Student Seminar

February 20, 2026

10:00 a.m. ET

CUC McConomy Auditorium

High-Fidelity Atomistic Simulations of Chemistry-Microstructure Interactions in Metals

Atomistic simulations now achieve electronic-structure fidelity at the mesoscale. These capabilities place a variety of unexplored materials phenomena within reach of modern computational power, and yet, a curious gap remains between capabilities and practice. In this seminar I will present recent work from my research group that applies these capabilities and highlights the opportunities they now afford to probe chemistry–microstructure interactions in metals. I will show how the basic mechanisms governing microstructural evolution can lead to surprisingly complex emergent behavior in alloy chemistry, such as nonequilibrium chemical mixing under deformation and forbidden solute partitioning regimes during casting. I will also address challenges that arise in the practical application of this paradigm, including the rigorous experimental validation of machine learning potentials and the need for physics-informed algorithms to extract and quantify chemistry and microstructure from mesoscale simulations.

Rodrigo Freitas
TDK Career Development Professor in Materials Science and Engineering
Massachusetts Institute of Technology

Prof. Freitas is the TDK Assistant Professor in the Department of Materials Science and Engineering at MIT. His research combines atomistic simulations, statistical mechanics, and machine learning to model microstructural evolution in materials, with a focus on predictive modeling and alloy design. He earned a B.Sc. in Physics from the University of Campinas in Brazil, followed by a Ph.D. in Materials Science and Engineering from the University of California, Berkeley, where he was also a Livermore Graduate Scholar at Lawrence Livermore National Laboratory. Before joining MIT, he completed a postdoctoral appointment at Stanford University.

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March 13 2026

10:00 AM ET