Calculation of Plastic displacements of atoms

Dear All,

I have sheared a box within elastic limits of the material and want to calculate ‘plastic’ displacements of each atoms. Note that this should exclude the elastic displacements which were provided by me (therefore I cannot use “compute displace/atom”).

To do this I am employing the following strategy–

  1. I transform the cell back to the original using ‘displace_atoms ff ramp’ command such that I linearly revert back the imparted elastic displacement.

  2. Now I can calculate the resulting plastic displacements(if any) by comparing this with the reference configuration.

Am I doing this correctly ??

Any comment is appreciated.



I think you should try it, step by step, and see if

you compute what you want.