Dear, all
I want to generate a initial state of amorphous metal , while keeping two composition in a specified ratio, such as A30B70. However, when two type of atoms are created by ‘create_atom random’ , I have to use “delete_atoms” command to prevent error form overlap atoms, and then I found I can’t keep two composition in an exact ratio. Is there any other LAMMPS commands help me to realize it?
Dear, all
I want to generate a initial state of amorphous metal , while keeping
two composition in a specified ratio, such as A30B70. However, when two type
of atoms are created by ‘create_atom random’ , I have to use “delete_atoms”
command to prevent error form overlap atoms, and then I found I can’t keep
two composition in an exact ratio. Is there any other LAMMPS commands help
me to realize it?
there are two obvious options:
1) how about creating atoms with only one atom type initially,
removing the overlaps, and then using the set command with
type/fraction to convert a fraction of atoms to the second type
2) don't remove overlaps by delete_atoms, but do a short initial
simulation with pair style soft while slowly rising the repulsive
potential with fix adapt. similar as in the micelle example. then
switch to your originally intended potential
option 2 is a bit more complex, but has the benefit that you not only
control the ratio of atom types, but also the density, which isn't
given with your current process.
axel.
The set command will convert a random fraction of already existing atoms
to another type.
Steve