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Re: [lammps-users] sigma5 boundary as in tutorial
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Re: [lammps-users] sigma5 boundary as in tutorial

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 23 Oct 2017 18:01:25 -0400

On Mon, Oct 23, 2017 at 5:03 PM, Keshab Bashyal <kbashyal@...3211...> wrote:
> Dear sir,
> I am new to lammps and I am not sure if the queries regarding the input
> script is addressed here. I am trying to create a sigma5 boundary for
> Cu-bicrystal. There is an example of sigma5 boundary in Al-bicrystal in the
> tutorial.

this is an inquiry specific to the tutorial and not about LAMMPS, and
thus should be addressed to the authors of that tutorial.


> I changed the lattice parameter and the potential only in the tutorial so
> that I can create similar
> boundary in Cu. I could not get the correct GB energy which is supposed to
> be around 925 mJ/m^2. I am getting very very high GB energy (4600 mJ/m^2)
> for Cu-bicrystal.
> Could you please suggest anything regarding this.
> Thank you.
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.