EAM Potentials
(These EAM potentials were modified by Jun Song and Bill Curtin to avoid clustering of H atoms over extended time scales — additional details can be found in their paper. The potential files provided here DO NOT include Song and Curtin’s modifications.)
Downloads
Potential files generated in our group can be found on github: https://github.com/EACcodes/EAMpotentials
Please contact Prof. Ashwin Ramasubramaniam (former postdoc) directly for the source code (C program) for tabulating the Fe-H EAM potential (Potential B) in LAMMPS format.
These potential files are compatible with LAMMPS (as of Dec 2008).
Preferred potentials:
We recommend using Potential B, which performs slightly better than Potential A in our tests. You must run these with “pairstyle = eam/fs” (see LAMMPS documentation for details).
Potential A : This is based on Fe Potential 4 from Mendelev et al. (Philos Mag 11, 3977 (2003)) and fit to bulk, vacancy, and surface data from DFT.
Potential B : This is based on the Fe potential from Ackland et al. (J Phys: Condens Mat 16, S2629 (2004)) and fit to bulk, vacancy, and surface data from DFT.
(Note: These potentials were revised on February 24, 2010. If you downloaded prior versions, we strongly recommend upgrading to the latest ones.)
“Bulk-only” potentials:
These potentials were fit only to bulk and vacancy DFT data and are slightly better than Potentials A and B in their response to strain fields in bulk environments. However, these do not perform well at surfaces. Use at your own discretion! Also note that you must run these with “pairstyle = eam/alloy” (see LAMMPS documentation for details).
Potential A’ : This is based on Fe Potential 4 from Mendelev et al. (Philos Mag 11, 3977 (2003)) and fit only to bulk and vacancy data from DFT.
Potential B’ : This is based on the Fe potential from Ackland et al. (J Phys: Condens Mat 16, S2629 (2004)) and fit only to bulk and vacancy data from DFT.