Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations

Draney, Jack S.; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; Graves, David B.

doi:10.34770/xb7d-6h47

Title: Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations

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Abstract

This work investigates the effects of argon ions, hydrogen atoms, and hydrogen ions on the diamond (100) surface using classical molecular dynamics simulations. The purpose of this investigation was to asses plasma processing techniques for applications in quantum device manufacturing. The simulations suggest that combining argon ion smoothing with selective, near threshold energy H removal of amorphous C could be an effective strategy for diamond surface engineering, leading to more reliable and sensitive diamond color center devices. Results were found to differ significantly with interatomic potential, and an analysis of these differences was also carried out. Included in this repository are LAMMPS source files, input scripts, and plotting scripts required to reproduce the data. Also included are the output data required to make all the plots included in the associated publication.

Authors:

;

Princeton University
Princeton Plasma Physics Laboratory

Publication Date:: Mon Oct 07 04:00:00 UTC 2024

DOE Contract Number:: AC02-09CH11466

Research Org.:: Princeton Plasma Physics Laboratory

Sponsoring Org.:: United States Department of Energy

Subject:: Brenner; Diamond; Etch; Hydrogen; Molecular Dynamics; Plasma

OSTI Identifier:: 2589018

DOI:: https://doi.org/10.34770/xb7d-6h47

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                    Draney, Jack S., Vella, Joseph R., Panagiotopoulos, Athanassios Z., and Graves, David B. Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations.  United States: N. p., 2024. 
        Web.  doi:10.34770/xb7d-6h47.

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                    Draney, Jack S., Vella, Joseph R., Panagiotopoulos, Athanassios Z., & Graves, David B. Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations.  United States.  doi:https://doi.org/10.34770/xb7d-6h47

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                    Draney, Jack S., Vella, Joseph R., Panagiotopoulos, Athanassios Z., and Graves, David B. 2024.  
"Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations".  United States.  doi:https://doi.org/10.34770/xb7d-6h47.  https://www.osti.gov/servlets/purl/2589018. Pub date:Mon Oct 07 04:00:00 UTC 2024

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@article{osti_2589018,

  title        = {Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations},

  author       = {Draney, Jack S. and Vella, Joseph R. and Panagiotopoulos, Athanassios Z. and Graves, David B.},

  abstractNote = {This work investigates the effects of argon ions, hydrogen atoms, and hydrogen ions on the diamond (100) surface using classical molecular dynamics simulations. The purpose of this investigation was to asses plasma processing techniques for applications in quantum device manufacturing. The simulations suggest that combining argon ion smoothing with selective, near threshold energy H removal of amorphous C could be an effective strategy for diamond surface engineering, leading to more reliable and sensitive diamond color center devices. Results were found to differ significantly with interatomic potential, and an analysis of these differences was also carried out. Included in this repository are LAMMPS source files, input scripts, and plotting scripts required to reproduce the data. Also included are the output data required to make all the plots included in the associated publication.},

  doi          = {10.34770/xb7d-6h47},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Oct 07 04:00:00 UTC 2024},

  month        = {Mon Oct 07 04:00:00 UTC 2024}

}

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DOI: https://doi.org/10.34770/xb7d-6h47

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