Hi Dear LAMMPS users and reaserchers,
I am looking for the Fe-C EAM potential developed by Ruda et al.(http://doi.org/10.1016/j.commatsci.2008.11.020) I highly appreciate those who can provide this EAM potential for me. Please, if one has any other potential that is suit for cementite or for high carbon concentration in Fe, I will be very thankful for having it (the potentials provided in https://www.ctcms.nist.gov/potentials/Fe-C.html are not proper for my goal in simulation).
Hi Dear LAMMPS users and reaserchers,
I am looking for the Fe-C EAM potential developed by Ruda et al.(
http://doi.org/10.1016/j.commatsci.2008.11.020) I highly appreciate those
who can provide this EAM potential for me. Please, if one has any other
potential that is suit for cementite or for high carbon concentration in
Fe, I will be very thankful for having it (the potentials provided in
https://www.ctcms.nist.gov/potentials/Fe-C.html are not proper for my
goal in simulation).
​since you already have the paper with the description of the potential,
all that is left now is to write a short program to translate those
expressions into the proper tabulated potential files. there are some
examples for that in the tools/eam_generate folder that is bundled with the
LAMMPS source package and you could take one of those and adapt​ it for
your needs.
of course, the next step would be to carefully test the resulting file
against the results provided in the paper you are citing.
axel.