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Re: [lammps-users] Calculation of Plastic displacements of atoms
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Re: [lammps-users] Calculation of Plastic displacements of atoms


From: Steve Plimpton <sjplimp@...24...>
Date: Tue, 13 Jun 2017 08:37:10 -0600

I think you should try it, step by step, and see if
you compute what you want.

Steve

On Tue, Jun 13, 2017 at 12:38 AM, Ashish .Chauniyal <ashishchauniyal@...24...> wrote:
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 "computeĀ  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.

Thanks,

Regards,

--
Ashish Chauniyal,
Research Assistant,
Lab for Micro & Nano Mechanics of Materials,
Department of Materials Engineering,
Indian Institute of Science, Bangalore,
India.

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