making Cu46Zr54

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1

Dear Lammps user,

I am trying to make Cu46zr54 configuration, is it enough just to change the atom fraction in the type 2 to 0.54 (following script) or i should make more atoms by create_atom or other commands in Lammps?

any help and suggestions is appreciated,

units metal
dimension 3
atom_style atomic
boundary p p p

neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes exclude none page 100000 one 2000

lattice fcc 4.15
region simbox block -8 8 -8 8 -8 8
create_box 2 simbox
create_atoms 2 box
set group all type 1
set group all type/fraction 2 0.54 486

pair_style eam/fs
pair_coeff * * CuZr_mm.eam.fs Cu Zr

Best regards,

Sara

2

I don't know what the Cu46Zr54 config means. But the doc
page is pretty clear on what the set type/fraction command does.
If you just need to turn some random fraction of atoms to
another type, that's what it does.

Steve