[lammps-users] How to relax stresses in non-periodic directions

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#1

Hello All,

I am trying to built a bimetal interface with two metals having different lattice constants. I have built the interface and enforcing periodic boundary conditions only in one direction, the other two directions have free surfaces.

How can I relax stresses in my system as fix deform and fix npt will not let me relax stresses in the directions that are non-periodic. Any suggestion will be appreciated. (I am trying to minimize energy using conjugate gradient method in lammps).

Thank you

Yojna

#2

If there is no periodic boundary, there is nothing to relax the stress against.
The atoms in the free surfaces go where they want to go. A minimization,
or running dynamics should do the trick.

Steve