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This is an MD-based tool drilling a nanopore in graphene by using Si-nanoparticle bombardment. The user adjustable parameters are particle size (Å), initial position of nanoparticle (Å), incident speed of particle (km/s), simulation timestep (fs), total number of simulation steps, number of dumping frequency. After the MD simulation is done, the use can run the post-processing code to quantify the pore formation. The MD output trajectory file is downloadable for further visualization with VMD.
In this tool, the AIREBO potential is used for carbon-carbon interactions in graphene, while a Tersoff potential is used for silicon-silicon and silicon-carbon interactions. Ziegler-Biersack-Littmark screened nuclear repulsion is also included for high-energy collisions between atoms. A single-layer graphene with the size of 32.174 × 32.189 nm2 lies in x-y plane and a silicon-nanoparticle is placed ‘z’ A above the graphene along the (x, y)-center of the graphene.
• diameter of particle (Å)
• z-position from graphene (Å)
• incident speed of particle (km/s)
• timestep for simulation (fs)
• total number of simulation steps
• number of dumping frequency
• History of pore size (A) - upper right
• Movie of pore formation - lower right
• dump.lammpstraj: trajectory of MD simulation - below input tab
LAMMPS, iPython Jupyter
Jae Hyun Park – Aerospace and Software Engineering, Gyeongsang National University, SOUTH KOREA
N. R. Aluru – Mechanical Science and Engineering, University of Illinois at Urbana-Champaign
Darren K. Adams – National Center for Supercomputing Applications (NCSA), University of Illinois at Urbana-Champaign
This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF), and funded by the Ministry of Education (NRF-2014R1A1A2059123). This work was also supported by the Gyeongsang National University Fund for professors on sabbatical leave, 2016.
J. Tersoff, Modeling solid-state chemistry: interatomic potentials for multicomponent systems, Phys. Rev. B 39, 5566 (1989).
S. J. Stuart, A.B. Tutein, and J.A. Harrison, A reactive potential for hydrocarbons with intermolecular interactions, J. Chem. Phys. 112, 6472 (2000).
J. F. Ziegler, J.P. Biersack, and U. Littmark, The Stopping and Range of Ions in Solids (Pergamon Press, New York, 1985).
S. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Comp. Phys. 117, 1 (1995).
J. H. Park, R. Murugesan, J. Lee, and N. R. Aluru, Anomalous characteristics of pore formation in Graphene induced by Si-nanoparticle bombardment, MRS Commun., 7, 840 (2017).
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