Defects in MX2 (DMX) 2.0: STEM Digital Twins
- ORNL-OLCF
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.
- Research Organization:
- 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 Organization:
- Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 2203442
- Country of Publication:
- United States
- Language:
- English
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