Si-C-O-N-H tersoff parameter

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1

Hello Everyone,

Does anyone have Si-C-N-O-H Tersoff parameter in LAMMPS potential format ?

Thanks
Mani

2

Is there a such Tersoff parameter set in the Literature?

3

Hi Ray,

There is for Si-O-N-H, and of course for Si-C.
My system has these atoms Si-C-O-N-H,
So I was thinking if I can combine these together.

Any suggestion is appreciated.

Thanks
Mani

4

No, that will not work because you still need cross terms between C-O,
C-N and C-H. Unless you find these parameters in the Lit. you will
have to parameterize it.

Ray

5

Hi Ray,

There is for Si-O-N-H, and of course for Si-C.
My system has these atoms Si-C-O-N-H,
So I was thinking if I can combine these together.

unlikely. things are not a simple as that.

please remember that classical potentials are not parameterized on a
per element basis but rather for a specific "chemical environment",
and thus potentials for different systems cannot easily be mixed and
matched. most potentials are not transferable.

you will need something that is closer to quantum chemistry, e.g. like
reaxff or something semi-empirical to go beyond having to have a
system environment specific parameterization.

axel.