Defects in MX2 (DMX) 2.0: STEM Digital Twins

Fuhr, Addis | Oak Ridge National Laboratory
Ganesh, Panchapakesan | Oak Ridge National Laboratory
Vasudevan, Rama | Oak Ridge National Laboratory
Sumpter, Bobby | Oak Ridge National Laboratory

Overview

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. Version 2 includes an auxiliary dataset matched with experiment.

Funding resources

DOE contract number

DE-AC05-00OR22725

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

Office of Science (SC)

Related resources

IsNewVersionOf (DOI): https://doi.org/10.13139/ORNLNCCS/1991531

Details

DOI

10.13139/ORNLNCCS/2203442

Release date

November 20, 2023

Dataset

Dataset type

IP Still Images or Photos

Acknowledgements

Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:

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.