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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: melika_ bm85 <melika_bm85@...16...>
Date: Thu, 29 Jun 2017 18:15:50 +0000 (UTC)

Dear Dr. Axel,
I have got the parameters form an article and when I searched more I found a couple of more articles which had used the same values for lj parameters for gold However they did not mention specifically that under what conditions these parameters are to represent gold the just specified that these values are the lj parameters for gold. So you think that my parameters cannot represent
gold at 50 k? So my lammps code for applying strain and computing the stress of the system does not have a problem?
I would really appreciate your suggestion
Sincerely,
Melika Vokhshoori
> --------------------------------------------
> On Tue, 27/6/17, Axel Kohlmeyer <akohlmey@...24...>
> wrote:
> 
>  Subject: Re: [lammps-users] Applying
> strain to fcc gold modeled using lennard jones potential at
> 50 kelvin
>  To: "melika_ bm85" <melika_bm85@...16...>
>  Cc: "LAMMPS Users Mailing List" <lammps-users@lists.sourceforge.net>
>  Date: Tuesday, 27 June, 2017, 12:15
>  
>  
>  
>  On Tue, Jun 27, 2017 at
>  4:58 AM, melika_ bm85 via lammps-users
> <lammps-users@lists.sourceforge.net>
>  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?
>  axel.
>   
>  Sincerely,
>  
>  Melika Vokhshoori
>  ------------------------------
>  ------------------------------
> ------------------
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>  
>  
>  
>  
>  
>  -- 
>  Dr.
>  Axel Kohlmeyer  akohlmey@...24...
>   http://goo.gl/1wk0
>  College of Science & Technology,
> Temple
>  University, Philadelphia PA, USA
>  International Centre for Theoretical
> Physics,
>  Trieste. Italy.
>