Defects in MX2 (DMX) 2.0: STEM Digital Twins

Fuhr, Addis; Ganesh, Panchapakesan; Vasudevan, Rama; Sumpter, Bobby

doi:10.13139/ORNLNCCS/2203442

Title: Defects in MX2 (DMX) 2.0: STEM Digital Twins

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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. Version 2 includes an auxiliary dataset matched with experiment.

Authors:

Fuhr, Addis; Ganesh, Panchapakesan; Vasudevan, Rama; Sumpter, Bobby

ORNL-OLCF

Publication Date:: Mon Nov 20 04:00:00 UTC 2023

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:: 2203442

DOI:: https://doi.org/10.13139/ORNLNCCS/2203442

Citation Formats


                    Fuhr, Addis, Ganesh, Panchapakesan, Vasudevan, Rama, and Sumpter, Bobby. Defects in MX2 (DMX) 2.0: STEM Digital Twins.  United States: N. p., 2023. 
        Web.  doi:10.13139/ORNLNCCS/2203442.

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                    Fuhr, Addis, Ganesh, Panchapakesan, Vasudevan, Rama, & Sumpter, Bobby. Defects in MX2 (DMX) 2.0: STEM Digital Twins.  United States.  doi:https://doi.org/10.13139/ORNLNCCS/2203442

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                    Fuhr, Addis, Ganesh, Panchapakesan, Vasudevan, Rama, and Sumpter, Bobby. 2023.  
"Defects in MX2 (DMX) 2.0: STEM Digital Twins".  United States.  doi:https://doi.org/10.13139/ORNLNCCS/2203442.  https://www.osti.gov/servlets/purl/2203442. Pub date:Mon Nov 20 04:00:00 UTC 2023

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@article{osti_2203442,

  title        = {Defects in MX2 (DMX) 2.0: STEM Digital Twins},

  author       = {Fuhr, Addis and Ganesh, Panchapakesan and Vasudevan, Rama and Sumpter, Bobby},

  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. Version 2 includes an auxiliary dataset matched with experiment.},

  doi          = {10.13139/ORNLNCCS/2203442},

  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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DOI: https://doi.org/10.13139/ORNLNCCS/2203442

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