atomic percent

Hi dear all

my question is that how to create alloys with different atomic percent by lammps code? such as Al30Cu70, Al33Cu67,…

please guide me


LAMMPS has no option to do that. I suggest
you write a script that creates a data file
using whatever rules you like, e.g. randomly
choose atoms on basis sites of a unit cell.


One thought. You could create a simple
perfect lattice, e.g. for a binary alloy with
perfect stoichiometry, e.g. Al2Cu3, using
the lattice and create_atoms command.
There would be 2 atom types.

Then use the set type/fraction command to reset each
type with a random probability to flip it to the other
type. Maybe that is what you mean by a 70/30
probability of each site being Al or Cu.