Suppress Si-Si interactions.

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1

Hi Lammps Users,

I want to implement Tersoff 1994 potential available in the Lammps package but i want to Supress ALL Si-Si interactions. Can anyone confirm if it is sufficient to change the cut-off value R in the 2nd and 8th line of the interatomic potential file?
I read about Si-Si interaction suppression in the article Journal of Nuclear Materials 246 (1997) 53-59. Please refer page 55 last paragraph in the left hand side column.

Thanks,
Nipun

2

Aidan might be able to answer this Q
about the Tersoff potential file. Which
Tersoff potential fie are you referring to?
Presumably some alloy file?

Steve

3

Hi Steve,

I’m referring to Tersoff 1994 file for SiC. The file name as downloaded with lammps package is SiC_1994.tersoff

4

Two ways to do that: either change the cutoffs or make A and B zero.

Ray

5

Hi Ray,

Thanks for the reply. It didn’t occur to me that i could also reduce the A and B values to zero for the same impact. But my question still stands. would it be sufficient to change the cut-off value R or the A and B values as you suggested in the 2nd and 8th line of the interatomic potential file?

6

Why don’t you verify that yourself by carefully conducting some test runs? Even if I tell you this and that, you have to be able to convince yourself, your colleagues, and your advisor that the changes you made makes sense and are correct.

Ray

7

Thanks Ray,

I’ll work on it.