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Re: [lammps-users] Applying strain to fcc gold modeled using lennard jones potential at 50 kelvin
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Re: [lammps-users] Applying strain to fcc gold modeled using lennard jones potential at 50 kelvin

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 27 Jun 2017 08:15:53 -0400

On Tue, Jun 27, 2017 at 4:58 AM, melika_ bm85 via lammps-users <> wrote:
Dear Users,
I have modeled gold at 50 kelvin temperature using lennard jones as the interatomic potential. My simulation box is 20*20*20 angstrom. I let the box relax in NVT at 50 kelvin for 100 picoseconds.


The problem I have is that the stress-strain curve that I get at the end of this simulation is not what I am expecting and when I carry out the exact same code with eam potential instead I get a completely different curve which looks very fine and correct and how it should be. I have attached both curves to this email. I want to ask if the problem is with how I am applying the strain to my box and whether I need to change my code to get the correct result or whether lj potential is unable to give a correct result for fcc crystals and I should not bother with it any more. The file attached is only 52KB. I hope it is not inconvenient.

what makes you think, that your gold lj parameters are *supposed* to reproduce the stress-strain behavior of fcc gold at 50K?
​where did you get them? and under what conditions were they supposed to repre​sent gold?


Melika Vokhshoori
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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.