A LAMMPS Template for Molecular Dynamics Simulation of Nanometric Cutting of 3C-SiC Against A Diamond Tool With A Rake Angle of 25° 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 25° and a clearance angle of 10°.
- 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: -25°, clearance angle: 10°)
- 3C-SiC workpiece (dimensions: 65[010] 10[010] 18[001] in x, y, and z directions)
- Depth of cut = 5 x 3C-SiC unit cell length
- Cutting direction = [010]<-1 0 0> for ≈200 Å
- Initial temperature = 300 K
- Equilibration
- NVT ensemble, timestep = 0.0005 ps (0.5 fs) for 10000 steps
- Cutting
- NVT+NVE ensembles, timestep = 0.0005 ps (0.5 fs) for 400000/$v steps
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
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 3.0This 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 3.0where 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.