Tersoff parameters for Silicon Nitride

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1

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:

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

2

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.