Hello LAMMPS users,
Greetings for the day! I am interested in finding the mechanical properties of FeNiCrCoCu HEA using Molecular dynamics simulations.
I was searching for the potential on NIST then I found the potential mentioned in published paper “Model interatomic potentials and lattice strain in a high-entropy alloy”.
This file is original later than modified by .setfl
In set.fl it was mentioned cut off is made smooth. Apart from that, is there any modification difference between these two potentials. Can I use .setfl format file in LAMMPS for MD simulations to investigate mechanical properties?
Below are available potential files on NIST website,
LAMMPS pair_style eam/alloy (2018–Farkas-D–Fe-Ni-Cr-Co-Cu–LAMMPS–ipr1)
See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on 19 March 2019 and posted with her permission. Update 2019-05-20: Superseded by new version.
File(s): superseded
LAMMPS pair_style eam/alloy (2018–Farkas-D–Fe-Ni-Cr-Co-Cu–LAMMPS–ipr2)
See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on 20 May 2019. Professor Farkas notes “The update is to make the potentials go to zero smoothly for distances of 5.8 Å. The original version went up to 6 Å and the last 0.2 Å were not smooth. This does not affect any of the common calculations but may make a difference in some cases like Peierls stresses of dislocations.”
File(s):
Thanks and regards,
Ankit