Dear all,
I am trying to simulate the diffusion barrier for screw dislocation glide with nudged elastic band (NEB) method in BCC-iron. As per documentation, i am supplying two configurations of screw dislocations which are lying in adjacent peierls stress valley. Now, I want to impose shear stress on these dislocation configuration and study their effect on the diffusion barrier. For this, I have tried two methods:
- Apply fix shear stress on top and bottom layers with fix aveforce command.
2 Apply shear strain with displace_atoms command on top layer.
In both cases, i observed that system is experiencing target pressure which is verified from the LAMMPS output. Please note that I have applied shear strain/stress on both initial and final state. Then, I ran NEB simulations with these deformed dislocation configurations. However, i didn’t obtain proper values of diffusion barriers.
In this regard, I have following questions: - What could be the problem with the fixes i am using?
- Is it possible to applying shear strain/stress during a NEB run?
I can supply the files if needed.
Looking forward to your comments.
regards,
Sanjay