Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins
-
Addis Fuhr | Oak Ridge National Laboratory
Panchapakesan Ganesh | Oak Ridge National Laboratory
Rama K Vasudevan | Oak Ridge National Laboratory
Bobby G. Sumpter | Oak Ridge National Laboratory
Description
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.
Funding Information
DOE Contract Number
DE-AC05-00OR22725Originating Research Organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring Organization
Office of Science (SC)Related Works
- IsPreviousVersionOf (DOI): https://doi.org/10.13139/ORNLNCCS/2203442
Details
Release Date
August 3, 2023Subject
36 MATERIALS SCIENCEDataset
Dataset Type
AS Animations/SimulationsCite This Dataset:
Fuhr, A., Ganesh, P., Vasudevan, R., Sumpter, B. (2023). Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins. Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/1991531.
Acknowledgements
This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.