LAMMPS Query:How to create a vacancy at a particular location in a simulation cell and add atoms into that vacancy at that particular location

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1

Hello,

I have just started to work on LAMMPS and I have managed to create a vacancy in a simulation cell but unable to define the location of that vacancy. Can anyone help me?

Also I need this location as I am adding atoms into that particular vacancy location. Could anyone aid me in that too?

Thanks.

2

I think you’re asking a conceptual Q, not a LAMMPS Q.
How do you define the location of something that isn’t there?
That’s up to you. Once you have it, you could use
the create_atoms single command to place an atom there.

For a solid lattice, a vacancy location is often the lattice
point associated with a missing atom, i.e. a point defect.

Steve