Create dislocations

Dear all,

I’m trying to make dislocations at some special positions of the crystal structure. Doing so, I am deleting groups of atoms in those positions and then minimize the structure and equilibrate it at 300K. What happens is that the position of the dislocation and its shape changes during equilibration. Do you have any idea how I can make dislocations in certain places?

Thanks

Hello!

In the LAMMPS, it have several command to designate region and group to atoms.

If you choose proper command to select atoms in certain place(region, group command), you also able to displace(screw) or delete(edge) atoms.

Your approach is essentially nothings wrong. But, result after equilibration may depends on your simulation condition.

However, the tool, Atomsk, have capabilities to generate dislocation in certain location.

Thanks!

2019년 3월 3일 (일) 오전 8:07, Mahdi Bagheripoor <mbagher6@…30…>님이 작성: