TODAY: Ilia Nikiforov, 20-Sep-22, 12:20pm Central
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Ellad Tadmor
Sep 20, 2022, 9:24:12 AM9/20/22
to aem-solid...@umn.edu
AEM Mechanics Research Seminar
TODAY, Tuesday 20-Sep-2022, 12:20pm Central
Dr. Ilia Nikiforov
Department of Aerospace Engineering and Mechanics, University of Minnesota
Title: Crystallography for the Non-Crystallographer: an Introduction and Example Application in Computational Materials Science
Abstract: The study of crystallography as a system of classification for experimentally determined crystal structures dates back to at least 1912, with the first standardized crystallography tables being published in 1935. Such tables are the de facto common language for materials scientists to describe the microscopic structure of crystalline solids. On the other hand, in the field of atomistic modeling, we deal directly with the coordinates of every particle and often have little exposure to the concepts and notation of crystallography.
In this educational seminar, I will introduce crystallography from this point of view. At the KIM Project, we are currently developing a testing framework that automatically computes the property predictions of interatomic potentials applied to arbitrary crystal structures. In order to classify and archive this massive number of possible structures, we have adopted the AFLOW crystal prototype designation, which is a concise and complete description of any bulk crystal based on the conventions found in the International Tables for Crystallography. Using this motivating example, I will cover the basic language of crystallography, describe how to construct a unit cell of a crystal from its space group and Wyckoff positions, and address common points of confusion. Using these concepts, I will describe the aforementioned testing framework and its use of AFLOW software for classifying and generating coordinate files for arbitrary crystals.
For more information, visit the AEM Mechanics Research Seminar website:
In-person: Room 221, Mechanical Engineering Building, University of Minnesota
Online: Webinar registration link
Department of Aerospace Engineering and Mechanics, University of Minnesota
Title: Crystallography for the Non-Crystallographer: an Introduction and Example Application in Computational Materials Science
Abstract: The study of crystallography as a system of classification for experimentally determined crystal structures dates back to at least 1912, with the first standardized crystallography tables being published in 1935. Such tables are the de facto common language for materials scientists to describe the microscopic structure of crystalline solids. On the other hand, in the field of atomistic modeling, we deal directly with the coordinates of every particle and often have little exposure to the concepts and notation of crystallography.
In this educational seminar, I will introduce crystallography from this point of view. At the KIM Project, we are currently developing a testing framework that automatically computes the property predictions of interatomic potentials applied to arbitrary crystal structures. In order to classify and archive this massive number of possible structures, we have adopted the AFLOW crystal prototype designation, which is a concise and complete description of any bulk crystal based on the conventions found in the International Tables for Crystallography. Using this motivating example, I will cover the basic language of crystallography, describe how to construct a unit cell of a crystal from its space group and Wyckoff positions, and address common points of confusion. Using these concepts, I will describe the aforementioned testing framework and its use of AFLOW software for classifying and generating coordinate files for arbitrary crystals.
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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