creating screw dislocations


I ma trying to create screw dislocations in bcc structure but some how i dont know how to do it, It would be greatly appreciate it if any one could help me.

Thanks in advance,


Screw dislocation is half of the atoms slipped across the other half along a cutting plane – pinned down at one end and displaced by a lattice vector “a” on the other end. It is somewhat difficult to visualize. Google search “screw dislocations” for their visualizations.

You have to displace the half of atoms by a variable that changes from 0 to “a” along the cutting plane. Try it out on yourself first and come back with questions specific to LAMMPS commands.

Best regards,


Please visit this site:
It might help you to create desired dislocations.


A screw dislocation is a mathematical idealization that can be approximately mapped to a variety of different finite atomistic structures. In order to understand this better, you will have to read some papers. For example:

“Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory”

Christopher R. Weinberger, Garritt J. Tucker, and Stephen M. Foiles
Phys. Rev. B 87, 054114 – Published 28 February 2013