MSE Seminar: “Mechanisms of Materials: Computation-guided Prediction and Design of Functional Properties in Complex Configuration Spaces”


3:00 pm-4:00 pm
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Rhines Hall Room 125
549 Gale Lemerand Drive
Gainesville, FL 32611


Elif Ertekin

Associate Professor, Mechanical Science and Engineering Department
University of Illinois at Urbana-Champaign

Elif Ertekin is an Associate Professor and Director of Mechanics Programs at the Mechanical Science and Engineering Department at the University of Illinois at Urbana-Champaign. She is a faculty affiliate of the National Center for Supercomputing Applications (NCSA) and the Materials Research Laboratory (MRL) at the University of Illinois. Her research interests are centered on the theory and modeling of materials. She focuses on developing a microscopic understanding of atomic and electronic scale processes, with applications areas in thermal transport, energy conversion, and defect chemistry. She received her Ph.D. in Materials Science and Engineering from UC Berkeley and completed post-doctoral work at the Berkeley Nanoscience and Nanoengineering Institute and the Massachusetts Institute of Technology before moving to Illinois. She has received the NSF CAREER Award, the TMS Early Career Faculty Fellow Award, the Emerging Leader Award from the Society of Women Engineers, the Dean’s Award for Excellence in Research, and the Rose Award for Teaching Excellence at Illinois. She currently serves as the Director of the Network for Computational Nanotechnology Nanomanufacturing Node, Co-Director of the HDR Institute for Data-Driven Dynamical Design, and is an Associate Editor for the Journal of Applied Physics.


From quantum mechanics, we know that the functional properties of a material are governed by its atomic-scale structure. Quantum mechanical simulation, as carried out in the field of computational materials science, has vastly improved our ability to discover new materials, identify underlying mechanisms, and explain puzzling experimental observations. Yet, the discovery of new materials using computation-guided experiments remains a long-standing challenge due to the vast compositional and structural phase space in which materials live. In this presentation, I will highlight our group’s recent work which aims to extend solid-state and semiconductor theory to develop computational approaches applicable to materials that live in complex configuration spaces – multicomponent alloys, disordered systems, and hybrid materials. The application areas include design for dopability in ordered vacancy compounds as candidate thermoelectrics, predicting ion conductivity across wide composition ranges in mixed conducting perovskite alloys, linking composition to short-range order and hydrogen embrittlement in multi-component austenitic stainless steels, and generative models for inorganic crystalline materials design rooted in crystallography and symmetry.


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Department of Materials Science & Engineering