A LAMMPS Template for Molecular Dynamics Simulation of Nanometric Cutting of 3C-SiC Against A Diamond Tool With A Zero Rake Angle and A Clearance Angle of 10°

This repository contains a LAMMPS template for performing molecular dynamics simulation of nanometric cutting of 3C-SiC against a diamond tool with a zero rake angle and a clearance angle of 10°.

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Methodology

Materials

• Single diamond tool (dimensions: 31[100] 31[010] 22[001] in x, y, and z directions, edge radius: 4 x diamond unit cell, rake angle: 0°, clearance angle: 10°)
• 3C-SiC workpiece (dimensions: 65[010] 10[010] 18[001] in x, y, and z directions)

Cutting Conditions

• Depth of cut: 5 x 3C-SiC unit cell length
• Cutting direction: [010]<-1 0 0> for ≈200 Å
• Initial temperature: 300 K

Simulation Settings

1. Equilibration process:

   NVT ensemble, timestep = 0.0005 ps (= 0.5 fs) for 10000 steps

2. Cutting process:

   NVT + NVE ensembles, timestep = 0.0005 ps (= 0.5 fs) for 400000/$v steps

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Execution

To run the simulation, you need to have LAMMPS installed on your computer. You can download LAMMPS from https://lammps.sandia.gov/.

Input files:

1. in.cutsic_eq_Ltool.lmp
2. in.cutsic_cont_201407201atomistica.lmp

Input Variables:

• v - cutting velocity (unit = Å/ps)

Potential file:

• SiC_Erhart-Albe.tersoff

To execute the simulation, you can use the following command:

# Running equilibration process
lmp_serial < in.cutsic_eq_Ltool.lmp -v v 3.0
# Running cutting procoess
lmp_serial < in.cutsic_cont_201407201atomistica.lmp  -v v 3.0

This will run the simulation using a single processor. If you want to use multiple processors, you need a multi-core workstation with a LAMMPS MPI executable installed and you use the following command:

# Running equilibration process
mpirun -np N lmp_mpi < in.cutsic_eq.lmp -v v 3.0
# Running cutting procoess
mpirun -np N lmp_mpi < in.cutsic_cont_201407201atomistica.lmp  -v v 3.0

where N is the number of processors you want to use.

The simulation will output several files with different extensions, such as .log, .lammpstrj, .restart, etc. You can use these files to analyze the results of the simulation using various tools, such as OVITO, LAMMPS Pizza.py, Paraview, etc.

Citations and References

• If you utilize the materials in this repository, please cite the following paper:

  Fung, K. Y., Tang, C. Y., & Cheung, C. F. (2017). Molecular dynamics analysis of the effect of surface flaws of diamond tools on tool wear in nanometric cutting. Computational Materials Science, 133, 60-70.

• If you work with earlier versions of LAMMPS, please reference:

  Plimpton, S. (1995). Fast Parallel Algorithms for Short-Range Molecular Dynamics. Journal of Computational Physics, 117, 1-19.

  For further details and citations for later versions of LAMMPS, please refer to the LAMMPS citation guidelines.

• If you publish results obtained using OVITO, please cite the following software in your publication:

  Stukowski, A. (2010). Visualization and analysis of atomistic simulation data with OVITO - the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering, 18, 015012.

  For additional information, please refer to the OVITO citation guidelines.

• For the atomic potential utilized in the MD simulations, please reference:

  Erhart, P., & Albe, K. (2005). Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide. Physical Review B, 71(3), 035211.