So Takamoto
LAMMPS implementation of the interatomic potential for Si-C system.
The related works have published in Physical Review B and Journal of Applied Physics:
So Takamoto, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, Chioko Kaneta, Asuka Hatano, and Satoshi Izumi, "Atomistic mechanism of graphene growth on SiC substrate: Large-scale molecular dynamics simulation based on a new charge-transfer bond-order type potential", Physical Review B, 97, 125411 (2018). DOI: https://doi.org/10.1103/PhysRevB.97.125411 ArXiv: https://arxiv.org/abs/1802.07871
So Takamoto, Takahiro Yamasaki, Takahisa Ohno, Chioko Kaneta, Asuka Hatano, and Satoshi Izumi, "Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between the (0001) Si-face and (000-1) C-face by using a new Si-O-C interatomic potential", Journal of Applied Physics.
An example of molecular dynamics simulation using this interatomic potential:
The pair_style tersoff/k2, the fix qeq/tersoff/k2 are included
in the LAMMPS distribution as the USER-TERSOFF-K2 package.
To compile:
cp -r 'USER-TERSOFF-K2' 'lammps/src'
cd 'lammps/src'
make yes-USER-TERSOFF-K2
make 'machine'
The usage of pair_style and pair_coeff is same to the original tersoff and tersoff/k potential.
For tersoff/k, see https://github.com/Takamoto-So/tersoff_k
The usage of fix qeq/tersoff/k2 is same to the fix qeq/tersoff/k command.
We have tested this package in LAMMPS 16-Feb-16 version.
It may not work in some environments/versions.