Next week: Chloe Zeller, 25-Nov-25, 12:20pm Central
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Ellad Tadmor
Nov 19, 2025, 2:17:22 PM (5 days ago) Nov 19
to aem-solid...@umn.edu
AEM Mechanics Research Seminar
Tuesday 25-Nov-2025, 12:20pm Central
Ms. Chloe Zeller
Department of Aerospace Engineering and Mechanics, University of Minnesota
Title: Local Order Average-Atom Interatomic Potentials
Abstract: The Average Atom (AA) method is effective for simulating random alloys at a fraction of the computational cost of standard interatomic potentials (IPs), but it does not account for the local ordering (short-range order) effects seen in many real-world materials, such as high-entropy alloys. I will present an extension to the AA method which accounts for local ordering effects by utilizing information from partial radial distribution functions. The new Local-Order Average Atom (LOAA) method is rigorously derived based on statistical mechanics arguments and validated for non-stoichiometric binary 2D hexagonal crystals and 3D FeNiCr and NiAl alloys whose ground state is obtained through Monte Carlo sampling. Material properties for these alloys, and phase transformations for the NiAl system, computed from static and dynamic atomistic simulations using standard interatomic potentials (IPs) exhibit a strong dependence on local ordering that is captured by simulations with effective LOAA IPs, but not the original AA method. The advantage of LOAA is that it requires smaller system sizes to achieve statistically converged results and therefore enables the simulation of complex materials at a fraction of the computational cost of standard IPs.
For more information, visit the AEM Mechanics Research Seminar website:
Tuesday 25-Nov-2025, 12:20pm Central
In-person: Room 313, Akerman Hall, University of Minnesota
Online: Webinar registration link
Department of Aerospace Engineering and Mechanics, University of Minnesota
Title: Local Order Average-Atom Interatomic Potentials
Abstract: The Average Atom (AA) method is effective for simulating random alloys at a fraction of the computational cost of standard interatomic potentials (IPs), but it does not account for the local ordering (short-range order) effects seen in many real-world materials, such as high-entropy alloys. I will present an extension to the AA method which accounts for local ordering effects by utilizing information from partial radial distribution functions. The new Local-Order Average Atom (LOAA) method is rigorously derived based on statistical mechanics arguments and validated for non-stoichiometric binary 2D hexagonal crystals and 3D FeNiCr and NiAl alloys whose ground state is obtained through Monte Carlo sampling. Material properties for these alloys, and phase transformations for the NiAl system, computed from static and dynamic atomistic simulations using standard interatomic potentials (IPs) exhibit a strong dependence on local ordering that is captured by simulations with effective LOAA IPs, but not the original AA method. The advantage of LOAA is that it requires smaller system sizes to achieve statistically converged results and therefore enables the simulation of complex materials at a fraction of the computational cost of standard IPs.
For more information, visit the AEM Mechanics Research Seminar website:
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Ellad B. Tadmor, Ph.D.
Russell J. Penrose Professor
Department of Aerospace Engineering and Mechanics
University of Minnesota
https://dept.aem.umn.edu/~tadmor/
Russell J. Penrose Professor
Department of Aerospace Engineering and Mechanics
University of Minnesota
https://dept.aem.umn.edu/~tadmor/
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