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Issue date: 2024
Draney, Jack S., Vella, Joseph R., Panagiotopoulos, Athanassios Z., & Graves, David B. (2024). Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations [Data set]. Princeton Plasma Physics Laboratory, Princeton University. https://doi.org/10.34770/xb7d-6h47
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Description: 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.
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| # | Filename | Filesize |
|---|---|---|
| 1 | input_scripts/readme/README.md | 4.02 KB |
| 2 | input_scripts/truncate/README.md | 866 Bytes |
| 3 | README.txt | 2.22 KB |
| 4 | lammps_source_files/README.txt | 542 Bytes |
| 5 | input_scripts/readme/ | 0 Bytes |
| 6 | 0 Bytes | |
| 7 | input_scripts/ALE/ | 0 Bytes |
| 8 | ASEdata.tar.gz | 2.15 GB |
| 9 | lammps_source_files/potential_II_files/C-Tricubic | 189 Bytes |
| 10 | lammps_source_files/potential_I_files/C-Tricubic1 | 188 Bytes |
| 11 | lammps_source_files/potential_II_files/CC-C | 144 Bytes |
| 12 | lammps_source_files/potential_I_files/CC-C1 | 143 Bytes |
| 13 | lammps_source_files/potential_II_files/CH.tersoffHG | 1.45 KB |
| 14 | lammps_source_files/potential_I_files/CH_Potential_1.ters... | 1.41 KB |
| 15 | lammps_source_files/potential_II_files/HC-H | 163 Bytes |
| 16 | lammps_source_files/potential_I_files/HC-H1 | 163 Bytes |
| 17 | input_scripts/H_adapt.lmp | 6.67 KB |
| 18 | plotting/Hlammps_5_25.py | 56.3 KB |
| 19 | input_scripts/ALE/addfix.lmp | 1.75 KB |
| 20 | input_scripts/addfix.lmp | 1.74 KB |
| 21 | input_scripts/argon/addfix.lmp | 1.74 KB |
| 22 | input_scripts/cobombardment/addfix.lmp | 1.74 KB |
| 23 | plotting/analysis.py | 1.74 KB |
| 24 | input_scripts/argon/ | 0 Bytes |
| 25 | input_scripts/argon/argon_sput.lmp | 6.14 KB |
| 26 | input_scripts/bash_scripts/ | 0 Bytes |
| 27 | plotting/cfgtools.py | 20.8 KB |
| 28 | input_scripts/cobombardment/cobomb.lmp | 9.85 KB |
| 29 | input_scripts/cobombardment/ | 0 Bytes |
| 30 | lammps_source_files/compute_diamond_atom.cpp | 15.1 KB |
| 31 | lammps_source_files/compute_diamond_atom.h | 3.1 KB |
| 32 | input_scripts/ALE/config.lmp | 2.11 KB |
| 33 | input_scripts/argon/config.lmp | 1.78 KB |
| 34 | input_scripts/cobombardment/config.lmp | 1.91 KB |
| 35 | input_scripts/config.lmp | 1.94 KB |
| 36 | input_scripts/argon/continue.lmp | 1.77 KB |
| 37 | input_scripts/cobombardment/continue.lmp | 1.4 KB |
| 38 | input_scripts/continue.lmp | 1.55 KB |
| 39 | plotting/diamond_analysis.py | 15.1 KB |
| 40 | plotting/fig1.py | 3.56 KB |
| 41 | plotting/fig14a.py | 6.54 KB |
| 42 | plotting/fig14b.py | 12 KB |
| 43 | plotting/fig2.py | 10.3 KB |
| 44 | plotting/fig5.py | 7.26 KB |
| 45 | plotting/figs10_SI2.py | 13.7 KB |
| 46 | plotting/figs_4a_SI6.py | 2.03 KB |
| 47 | plotting/figs_4b_12_SI1.py | 11.8 KB |
| 48 | plotting/figs_7a_SI5.py | 9.34 KB |
| 49 | plotting/figs_7b_8_SI3.py | 11.5 KB |
| 50 | input_scripts/ALE/head.lmp | 5.62 KB |
| 51 | input_scripts/ | 0 Bytes |
| 52 | lammps_source_files/ | 0 Bytes |
| 53 | input_scripts/replay/make_refs.sh | 626 Bytes |
| 54 | input_scripts/ALE/make_step.lmp | 1.86 KB |
| 55 | input_scripts/bash_scripts/makefiles.sh | 453 Bytes |
| 56 | plotting/multi_run_average.py | 1.78 KB |
| 57 | lammps_source_files/pair_tersoffHG.cpp | 45.2 KB |
| 58 | lammps_source_files/pair_tersoffHG.h | 4.47 KB |
| 59 | plotting/ | 0 Bytes |
| 60 | lammps_source_files/potential_II_files/ | 0 Bytes |
| 61 | lammps_source_files/potential_I_files/ | 0 Bytes |
| 62 | lammps_source_files/potential_file_structure.txt | 580 Bytes |
| 63 | input_scripts/bash_scripts/prod.sh | 730 Bytes |
| 64 | input_scripts/bash_scripts/r2d.sh | 836 Bytes |
| 65 | input_scripts/bash_scripts/r2d_head.sh | 1.08 KB |
| 66 | input_scripts/replay/ | 0 Bytes |
| 67 | input_scripts/replay/replay.lmp | 4.01 KB |
| 68 | input_scripts/bash_scripts/report.sh | 138 Bytes |
| 69 | input_scripts/resubmit | 1.26 KB |
| 70 | input_scripts/replay/rpsubmit | 1.57 KB |
| 71 | input_scripts/replay/rpsubmit_template | 1.6 KB |
| 72 | plotting/seaborn-v0_8-colorblindBIG.mplstyle | 521 Bytes |
| 73 | input_scripts/replay/setup_generic_replay.sh | 510 Bytes |
| 74 | input_scripts/ALE/submit | 1.74 KB |
| 75 | input_scripts/argon/submit | 891 Bytes |
| 76 | input_scripts/cobombardment/submit | 887 Bytes |
| 77 | input_scripts/submit | 906 Bytes |
| 78 | input_scripts/truncate/submit_truncate | 808 Bytes |
| 79 | input_scripts/ALE/sweep.lmp | 2.62 KB |
| 80 | input_scripts/argon/sweep.lmp | 2.73 KB |
| 81 | input_scripts/cobombardment/sweep.lmp | 2.62 KB |
| 82 | input_scripts/sweep.lmp | 2.62 KB |
| 83 | input_scripts/ALE/thermalize.lmp | 2.44 KB |
| 84 | input_scripts/argon/thermalize.lmp | 2.44 KB |
| 85 | input_scripts/cobombardment/thermalize.lmp | 2.44 KB |
| 86 | input_scripts/thermalize.lmp | 2.44 KB |
| 87 | input_scripts/bash_scripts/totaltime.sh | 1.56 KB |
| 88 | input_scripts/truncate/ | 0 Bytes |
| 89 | input_scripts/truncate/truncate.lmp | 2.1 KB |