Companion repository for the paper:
Allera, A., Ribeiro, F., Perez, M., & Rodney, D. (2022). Carbon-induced strengthening of bcc iron at the atomic scale. Physical Review Materials, 6(1), 013608. https://doi.org/10.1103/PhysRevMaterials.6.013608
The interatomic potential described in the publication is provided as a to be used in molecular dynamics/statics simulations of the Fe-C system.
- Build LAMMPS with the MANYBODY package enabled
- Use the following LAMMPS commands in the LAMMPS input file:
pair_style eam/alloy
pair_coeff * * path/to/FeC.eam Fe C
| Ref. | |
|---|---|
| Fe-Fe interaction | Proville, L., Rodney, D., & Marinica, M. C. (2012). Quantum effect on thermally activated glide of dislocations. Nature Materials, 11(10), 845–849. https://doi.org/10.1038/nmat3401 |
| Fe-C interaction | Veiga, R. G. A., Becquart, C. S., & Perez, M. (2014). Comments on “atomistic modeling of an Fe system with a small concentration of C.” Computational Materials Science, 82, 118–121. https://doi.org/10.1016/j.commatsci.2013.09.048 |
| Hybridization of the two previous potentials | Allera, et al. (2022) Physical Review Materials, 6(1), 013608. https://doi.org/10.1103/PhysRevMaterials.6.013608 |