atomic percent

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1

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

thanks

2

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.

Steve

3

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.

Steve