Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session S71: Defect Engineering and Interfacial Effects in 2D Materials II
8:00 AM–10:12 AM,
Thursday, March 17, 2022
Room: Hyatt Regency Hotel -Jackson Park C
Sponsoring
Unit:
DMP
Chair: Salvador Barraza-Lopez, University of Arkansas
Abstract: S71.00007 : Machine learning for exploration of defects in 2D grain boundaries*
9:36 AM–9:48 AM
Presenter:
Jianan Zhang
(Department of Mechanical and Industrial Engineering, The University of Illinois at Chicago, 842 W. Taylor, Chicago, Illinois 60607, USA)
Authors:
Jianan Zhang
(Department of Mechanical and Industrial Engineering, The University of Illinois at Chicago, 842 W. Taylor, Chicago, Illinois 60607, USA)
Aditya Koneru
(The University of Illinois at Chicago, Argonne National Lab)
Srilok Srinivasan
(Argonne National Laboratory)
Subramanian Sankaranarayanan
(University of Illinois, Argonne National Lab)
Carmen M Lilley
(Department of Mechanical and Industrial Engineering, The University of Illinois at Chicago, 842 W. Taylor, Chicago, Illinois 60607, USA)
Collaborations:
Lilley Nanoscale Materials Science and Engineering Lab MIE UIC, Theory and Modeling Group of Center for Nanoscale Materials
extended defects. For accelerated sampling, we also deploy a graph neural network (GNN) as a surrogate for DFT in our evolutionary search. This talk will also discuss the importance of the distribution and extent of training data needed to build an adequate GNN surrogate.
*Center for Nanoscale Materials, DOE and UIC
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