U.S. Department of EnergyOffice of Scientific and Technical Information
Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins
Abstract
DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to train experimental ML. The reference paper for procedures and demonstration of their utility is https://arxiv.org/abs/2305.02917, and the images here correspond with the discussed "Messy" dataset.
- Authors:
-
- ORNL-OLCF
- Publication Date:
- DOE Contract Number:
- AC05-00OR22725
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- Office of Science (SC)
- Subject:
- 36 MATERIALS SCIENCE
- OSTI Identifier:
- 1991531
- DOI:
- https://doi.org/10.13139/ORNLNCCS/1991531
Citation Formats
Fuhr, Addis, Ganesh, Panchapakesan, Vasudevan, Rama K, and Sumpter, Bobby G. Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins. United States: N. p., 2023.
Web. doi:10.13139/ORNLNCCS/1991531.
Fuhr, Addis, Ganesh, Panchapakesan, Vasudevan, Rama K, & Sumpter, Bobby G. Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins. United States. doi:https://doi.org/10.13139/ORNLNCCS/1991531
Fuhr, Addis, Ganesh, Panchapakesan, Vasudevan, Rama K, and Sumpter, Bobby G. 2023.
"Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins". United States. doi:https://doi.org/10.13139/ORNLNCCS/1991531. https://www.osti.gov/servlets/purl/1991531. Pub date:Mon Nov 20 04:00:00 UTC 2023
@article{osti_1991531,
title = {Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins},
author = {Fuhr, Addis and Ganesh, Panchapakesan and Vasudevan, Rama K and Sumpter, Bobby G.},
abstractNote = {DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to train experimental ML. The reference paper for procedures and demonstration of their utility is https://arxiv.org/abs/2305.02917, and the images here correspond with the discussed "Messy" dataset.},
doi = {10.13139/ORNLNCCS/1991531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Nov 20 04:00:00 UTC 2023},
month = {Mon Nov 20 04:00:00 UTC 2023}
}
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