[lammps-users] [RE] NiAl,AlCu.eam.alloy potentials

Hi Juan Lezama

AlCu potential included in LAMMPS was generated by myself about 3 years ago.
I admit that this potential is not exactly same as J Cal's, but, so far as I
know, this was optimized potential after many trials and errors (I can't
remember whole procedure..).
If anybody makes AlCu potential exact better than this, I am quite willing
to update this.
Sorry I couldn't help you.

Best wishes,


Hi Sang-Pil
Thanks for your answer!
Yes, I did consider this, at the end that is how I
reached the conclusion that the parameters in the
embedding function might be a little different. As I understand fe
acts as a scaling factor and
cancels out when trying the single elements in both alloy or single
element format (because of rho-e), giving the exact same results for the
cohesive energy in both cases, but not the right published value for Al,
Cu or AlCu. Did you generate this potentials?
Anybody had this problem before?
Juan Lezama

> Dear Lezama
> To make EAM potential as addressed in J Cai's paper, parameters are
> different for the case of between pure and alloy system.
> In my case, for example, f_e (scaling constant used in electron density
> function) is 1.0 for pure Al and Cu, but 0.383372113 and 0.485336561 for
> alloy Al and Cu, respectively. Therefore, rho_e (host electron density