Grain Boundary Deformation

I wanted to create two adjacent boxes filled with atoms with a grain boundary between the boxes. Then on applying stress, I want to find how the atoms react to the stress applied. Can someone let me know how to proceed ?

Thanks in advance

You could either try to create your system with LAMMPS using the lattice, region, and create_atoms commands, or use an external tool:

LAMMPS has a number of computes that can do some local structure assessments. You will have to read through the documentation to see which one is suitable and how you can dump their resulting data to a custom style dump file.

Thank you for your reply. I’m done with creating my system. But I’m not sure on how to proceed with the grain boundary part. How to create a create a boundary and what’s the command we use to apply strain on the grain boundary?

Grain boundaries should be a result of your system creation.
You cannot apply “strain on the boundary” but strain your system.
What you are asking here is not really about LAMMPS but on general simulation knowledge. You need to ask somebody with specific experience in that kind of simulations. Usually that is your adviser/supervisor/tutor or a more experienced colleague.