Dear Ephraim Bryski ,

What Introduce here is just an idea that needs elaboration. The concept is to generate the structures as you define then.

- So, generate Single crystal silicon which is a regular structure with diamond unit cell.

-Then displace randomly the lattice point around their thermal equilibrium.

- The resulting structure will be amorphous by definition.

This can be made by a matlab programming.

Best wishes

Hi Ephraim,

Probably you have to write a computer code and expand a unit cell of your system randomly. Assume a cubic box already is filled by amorphous silica (whic is output of one of your lammps runs), then rotate randomly this box and locate it to left hand side of the original box and make 8 other neighbors in this way that are surrounding the original box. Now you can thermalize this new box which is 9 times larger than initial one and thermalize it at room T. Repeat this algorithm for many times that you want. .. this may help you to have very large sample.

Dear Ephraim Bryski ,

What Introduce here is just an idea that needs elaboration. The concept is to generate the structures as you define then.

- So, generate Single crystal silicon which is a regular structure with diamond unit cell.

-Then displace randomly the lattice point around their thermal equilibrium.

- The resulting structure will be amorphous by definition.

This can be made by a matlab programming.

Best wishes

Hello!

PULSE:

https://lammps.sandia.gov/doc/fix_ttm.html

https://lammps.sandia.gov/doc/fix_accelerate_cos.html

You can add %vacancies to your system.

delete_atoms porosity cube 0.1 482793 bond yes

LAMMPS:

"or style porosity a specified fraction of atoms are deleted within the specified region. For example, if fraction is 0.1, then 10% of the atoms will be deleted. The atoms to delete are chosen randomly. There is no guarantee that the exact fraction of atoms will be deleted, or that the same atoms will be deleted when running on different numbers of processors."

Best wishes