I want to simulate radiation damage in lammps but my potential doesn't support short-range distances.
Hello! Here's an example of use:
# Example LAMMPS pair_style, pair_coeff lines for Ni-Co potential with zbl hardening for collision cascade simulations # Assumes lengths in Angstroms # pair_style with zbl inner and outer cutoffs of 0.5 and 2.0 Angstroms, respectively
pair_style hybrid/overlay zbl 0.5 2.0 eam/alloy # pair_coeff lines for atom types 1=Ni and 2=Co pair_coeff 1 1 zbl 28 28 pair_coeff 1 2 zbl 28 27 pair_coeff 2 2 zbl 27 27 pair_coeff * * eam/alloy NiCo-lammps-2014.alloy Ni Co
#----------------------------------------------------
#https://www.ctcms.nist.gov/potentials/Download/2016--Beland-L-K-Lu-C-Osetskiy-Y-N-et-al--Ni-Co/2/NiCo-lammps-2014.alloy
# citation: Beland, Lu, Osetskiy, Samolyuk, Caro, Wang, and Stoller (2016), Journal of Applied Physics, 119(8), 085901. DOI: 10.1063/1.4942533.
Misha Urazaliev
Hello! Thanks so much for replying. it was very helpful
Hi Maryam Darvishzadeh,
hybrid/overlay simply adds the two potentials together. A ZBL overlay only works if the original potential is "soft" at small r, which is the case with the potential Misha listed. Go to the main repository page for the potential Misha Urazaliev gave https://www.ctcms.nist.gov/potentials/entry/2016--Beland-L-K-Lu-C-Osetskiy-Y-N-et-al--Ni-Co/ and if you click on the "See computed properties" links you can compare how that potential behaves with and without ZBL. Especially look at the right hand plots in the Diatom Energy vs. Interatomic Spacing section. Those were added at the request of others doing radiation studies.
You can see these plots for all of the NIST-hosted potentials by going to their respective pages. If the short-range diatom interaction goes up to around 1e5 eV it likely can handle radiation studies without collapsing or exploding. If it is much smaller like the Beland potential, you can do the ZBL hybrid. But, if it goes much larger or negative, then a ZBL hybrid/overlay won't work.
I also did a database search of the records hosted at the NIST repository and found 8 potentials that explicitly mention ZBL somewhere in their description: https://potentials.nist.gov/explore/keyword/613d0fcbd6f24215a3ef4e8b
Lucas M. Hale Hello Dr. Lucas M. Hale,
Thank you. Your explanation was so beneficial.
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