FeC BOP parameterisation file

Hello people,

I've attached a lammps Tersoff bond order potential file for FeC. It contains the parameterisation for FeC that is part of the FeCrC system in J. Phys.: Condens. Matter 25 (2013) 445401 by K. O. E. Henriksson, C. Bjorkas and K. Nordlund and the parameterisation in Phys. Rev. B 79 (2009) 144107 by K. O. E. Henriksson and K. Nordlund (thanks Saurav Goel for the latter one). If anyone wants to use these potentials and save themselves the trouble of creating these files, you can use the file attached.


FeC.tersoff (2.14 KB)

Hello people,

After a discussion with the author of the potential, Krister Henriksson, it has emerged that the files posted previously in this thread for the 2009 and 2013 paramterisations for the FeC system are not 100% as described in the papers referenced in the headers of these files. The issue revolves around the ZBL correction that was taken into account in the 2009 and 2013 papers by Henriksson, but not in the lammps potential files posted here previously.

In order to use the potential fully consistent with how things are described in the 2013 paper, the pair style Tersoff/ZBL should be used. The parameterisation file for that pair style is attached. Please use this file instead of the ones posted previously.

Kind regards,
Peter Klaver

FeC_Henriksson_2013.tersoff.zbl (2.02 KB)