Dear lammps-users,
I want to work on a system composed of three elements Al, Ni and Pt but I didn’t find a potential file of this ternary, and instead I found two files of NiAl alloy and Pt.
Therefore, If you have a file of this ternary would you mind sending it to me, if not how can i use this command: pair-style hybrid
Thank you for your help, I appreciate it
Dear lammps-users,
I want to work on a system composed of three elements Al, Ni and Pt but I
didn't find a potential file of this ternary, and instead I found two files
of NiAl alloy and Pt.
Therefore, If you have a file of this ternary would you mind sending it to
me, if not how can i use this command: pair-style hybrid
the LAMMPS manual lists several URLs with data bases of EAM potentials.
you may also search the published literature and adapt software in the
tools folder to generate EAM files as needed.
using hybrid styles for such a ternary mixture is a bad idea. i've
explained that repeatedly on this mailing list in detail (feel free to look
it up), but gist of it is that you are not simulating a ternary system, but
the sum of a NiAl system with holes and a Pt system with holes plus some
pairwise potential to define the interaction between those. this misses the
contributions of NiAl to the embedding energy of Pt atoms and vice versa.
axel.