Dear Axel,
Thank you for your reply. In such case, I can modify CuZr.eam.fs potential file by
copying the cu_.eam fitting parameters into that, in order to get the cu-cu
interaction from cu_.eam potential and rest of the interaction from CuZr.eam.fs
potential.
Any comments/suggestions will be greatly appreciated.
Thanx
Vijay
Dear LAMMPS user
I am having a little doubt about the hybrid pair_style command. For
my
problem, I having two types of atom i.e., 1st Cu and 2nd Zr. I want to
use
cu_mishin.eam.alloy for cu atom whereas cuzr_mm.eam.fs for zr as well
as
for cu zr interaction. whether the below script is OK?
no. you cannot do this. eam is a manybody potential and thus
you have to include all permutations of self, binary and
ternary element interactions from the same potential file.
axel.
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Dear Axel,
Thank you for your reply. In such case, I can modify CuZr.eam.fs potential file by
copying the cu_.eam fitting parameters into that, in order to get the cu-cu
interaction from cu_.eam potential and rest of the interaction from CuZr.eam.fs
potential.
Any comments/suggestions will be greatly appreciated.
this is not a question of whether you can but rather of
whether it would be meaningful. if the CuZr interactions
are based on a different Cu-Cu parameter set, will
this still generate a “balanced” parameterization.
common wisdom in simulations with empirical potentials is
that such an imbalance by mix-and-matching different
parameterizations generated from different strategies can
lead to inconsistencies and thus should be avoided.
however, there are cases, where this has not manifested
itself and thus people have been successful. if you have
pairwise additive potentials, the situation is easier, but
with manybody interactions, the different components
cannot be as easily separated. but then again, EAM
is different from other, bond-order based manybody
approaches, and it may have a lesser impact.
perhaps you should first discuss why you cannot simply
straight use the parameters that are in the CuZr alloy file.
cheers,
axel.