A LAMMPS Template for Molecular Dynamics Simulation of Nanometric Cutting of 3C-SiC Against A Diamond Tool With A Rake Angle of 15° 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 rake angle of 15° and a clearance angle of 10°.

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Methodology

Materials

• single diamond tool, with dimensions 31[100] 31[010] 22[001] in x, y, and z directions, edge radius = 4 x diamond unit cell, -15 rake angle, clearance angle = 10 degrees
• 3C-SiC workpiece, with 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

Simultion Settings

1. Equilibration

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

2. Cutting

• 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

• in.cutsic_eq.lmp
• 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 an 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.

Related Articles

• Fung, K. Y., Tang, C. Y., and 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.