Hello everyone
I want to use potential A for interaction W-W and, potential B for interaction W-Cu and Cu-Cu. Both of them are eam.alloy potentials. How could I make pair_style and pair_coeff for this in lammps? Thanks
Hi Maryam Darvishzadeh,
If I'm not wrong, you want to use two eam potentials, and you want to know how to define the interatomic potential in the LAMMPS script. Here I have written two examples. The first example is used for the interatomic potential of copper and gold, and the second example is for water and copper. Hopefully, it will help you.
Example 1:
pair_style eam
pair_coeff *1 1*1 Cu_u3.eam #Cu-Cu
pair_coeff *2 2*2 Au_u3.eam #Au-Au
Example 2:
pair_style hybrid eam lj/cut/coul/long 10.0 10.0 lj/cut 12.0
pair_coeff 2 2 lj/cut/coul/long 0.006739 3.166 #O-O
pair_coeff 2*3 3 lj/cut/coul/long 0.0 0.0 #O-H
pair_coeff 1 2 lj/cut 0.0114563 2.751 #Cu-O
pair_coeff 1 3 lj/cut 0 0 #Cu-H
pair_coeff 1 1 eam Cu_u3.eam #Cu-Cu
Md Masuduzzaman Thanks for your reply. my potentials are eam.alloy not eam! however, I tried your idea but unfortunately, it gave an error again.
Hello Dr. Darvishzadeh,
I was searching this answer since 2018. Did you find the answer? If you get, please let us know.
Thanks
Tanvir
- Badges
- Science topic
- Similar topics
- Mathematics