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Re: [lammps-users] Tersoff parameters for Silicon Nitride
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Re: [lammps-users] Tersoff parameters for Silicon Nitride


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 26 Apr 2018 09:14:54 -0400

On Thu, Apr 26, 2018 at 6:17 AM, Khourshaei Shar, Ali
<akhoursh@...6666...> wrote:
> Dear LAMMPS users,
>
> Hi,
>
>
> I have built an input file for Silicon nitride  parameter for tersoff
> potential. I've developed it based on Mota's paper. So, for the sake of
> verification of it I wonder if anybody did any simulation on SiN before
> using tersoff potential so that I can make sure of the validity of the input
> file:

if you took parameters from a paper, then you should reproduce the
results of the calculations described in that paper, that were used to
validate the potential.

axel.

>
>
> m    gamma    lambda3     c     d      h        n        beta        mu    B
> R     D   Lambda    A
>
> N    N    N    3    1    0    20312     25.5103 -0.56239  1.33041
> 5.2938E-03    2.7000    0    1.95        0.15         5.43673  6368.14
> Si    Si    Si    3    1    0    100390     16.217  -0.59825  0.78734
> 1.1E-06        1.7322    471.18    2.85        0.15         2.4799   1830.8
> N    Si    Si    3    1    0    20312     25.5103 -0.56239    1.33041
> 5.2938E-03    2.2161    319.18314 2.357260    0.15272    3.95831  3414.49713
> N    Si    N    3    1    0    20312     25.5103 -0.56239    1.33041 0
> 0    0    1.95        0.15        0           0
> N    N    Si    3    1    0    20312     25.5103 -0.56239    1.33041 0
> 0    0    2.357260    0.15272            0           0
> Si    N    N    3    1    0    100390     16.217 -0.59825    0.78734 1.1E-06
> 2.2161    319.18314 2.357260    0.15272    3.95831 3414.49713
> Si    N    Si    3    1    0    100390     16.217 -0.59825    0.78734 0
> 0    0    2.85        0.15        0    0
> Si    Si    N    3    1    0    100390     16.217 -0.59825    0.78734 0
> 0    0    2.35726            0.15272    0    0
>
> Regards,
> Ali
>
>
>
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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.