set up a crystal structure of solid solution

Hi,

How to set up a crystal structure of solid solution, such as Ni-9.0 at.%Si, Ni-10%Si, in a LAMMPS script?
Your reply is my achievemnet.

Best regards,

Pan

Hi,

How to set up a crystal structure of solid solution, such as Ni-9.0 at.%Si,
Ni-10%Si, in a LAMMPS script?
Your reply is my achievemnet.

but what do *i* get for it, if you get the answer
*and* the achievement? :wink:

to set up a crystal structure for a simulation, you need
to know the structure of the crystal. then you define
the atom positions based on the system cell and assign
atom types. now for solution/mixture, that can be tricky.

the simple solution is always, use/write a program that
is written for the purpose of creating such a structure
and convert the output to a data file.

what i've seen people do before is to define the "host"
lattice and fill it with atoms of that type and then pick
random positions to change them to the second type
until the desired mixture percentage is reached.

check out the "type/fraction" option of the "set" command
for that purpose.

cheers,
    axel.

If what you want is a perfect lattice, with a random
10% of the atoms turned to a different type, then
you can use the set type/fraction command to choose
the random atoms, after you have created them.

Steve