[lammps-users] Calculation of Plastic displacements of atoms
"Ashish .Chauniyal" <ashishchauniyal@...24...>
Tue, 13 Jun 2017 12:08:07 +0530
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.