Next week: Chris Bartel, 04-Oct-22 12:20pm Central
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Ellad Tadmor
Sep 27, 2022, 10:05:37 AM9/27/22
to aem-solid...@umn.edu
AEM Mechanics Research Seminar
Tuesday 04-Oct-2022, 12:20pm Central
Prof. Chris Bartel
Department of Chemical Engineering and Materials Science, University of Minnesota
Title: The role of thermodynamic stability in the computational discovery of inorganic solids
Abstract: Quantum chemical calculations using density functional theory (DFT) are now commonplace in materials science. There are several publicly available materials databases (Materials Project, OQMD, AFLOW, JARVIS, etc.) that house DFT calculation results for millions of inorganic crystals. One of the tabulated properties for each calculation (structure) is the DFT-calculated total energy, which can eventually be used to ascertain whether a given inorganic structure is thermodynamically “stable”. Thermodynamic stability plays a central role in determining whether a hypothetical material can be realized experimentally, and its calculation should be considered carefully. This talk will discuss various aspects of thermodynamic stability calculations such as: why we should care about them, how to perform them with DFT, differences between DFT- and ML-based stability predictions, and the limitations of stability calculations for accelerated materials discovery.
For more information, visit the AEM Mechanics Research Seminar website:
Tuesday 04-Oct-2022, 12:20pm Central
In-person: Room 221, Mechanical Engineering Building, University of Minnesota
Online: Webinar registration link
Department of Chemical Engineering and Materials Science, University of Minnesota
Title: The role of thermodynamic stability in the computational discovery of inorganic solids
Abstract: Quantum chemical calculations using density functional theory (DFT) are now commonplace in materials science. There are several publicly available materials databases (Materials Project, OQMD, AFLOW, JARVIS, etc.) that house DFT calculation results for millions of inorganic crystals. One of the tabulated properties for each calculation (structure) is the DFT-calculated total energy, which can eventually be used to ascertain whether a given inorganic structure is thermodynamically “stable”. Thermodynamic stability plays a central role in determining whether a hypothetical material can be realized experimentally, and its calculation should be considered carefully. This talk will discuss various aspects of thermodynamic stability calculations such as: why we should care about them, how to perform them with DFT, differences between DFT- and ML-based stability predictions, and the limitations of stability calculations for accelerated materials discovery.
For more information, visit the AEM Mechanics Research Seminar website:
____________________________________________________________
Ellad B. Tadmor, Professor
Department of Aerospace Engineering and Mechanics
University of Minnesota
107 Akerman Hall, 110 Union St SE
Minneapolis, MN 55455, USA
tel: 612-625-6642
fax: 612-626-1558
web: Tadmor Website | Modeling Materials Book Website
____________________________________________________________
Ellad B. Tadmor, Professor
Department of Aerospace Engineering and Mechanics
University of Minnesota
107 Akerman Hall, 110 Union St SE
Minneapolis, MN 55455, USA
tel: 612-625-6642
fax: 612-626-1558
web: Tadmor Website | Modeling Materials Book Website
____________________________________________________________
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