Chemical-piotential.

Hello sir,

I am facing one trouble can you please tell me which chemical potential is available in lammps directory which could help me to find out the chemical interaction between Zr and oxygen ions.
Well i have been looking for Brenner potential " is it the correct potential to be used ??"

Best regards

Jitin doriya

That's a literature question, not a LAMMPS question. You
should find a paper that tells you good potential(s) to use.

Steve

Hello sir,

I am facing one trouble can you please tell me which chemical potential is
available in lammps directory which could help me to find out the chemical
interaction between Zr and oxygen ions.
Well i have been looking for Brenner potential " is it the correct potential
to be used ??"

to expand a little bit on steve's answer: there is no "correct" potential.
classical MD is always an approximation and it is up to the person doing
the MD simulations to make a justifiable decision on what is a "good enough"
approximation for a specific problem. it may be, that a classical model,
even a many-body potential is not good enough for what you want to model,
or it may be that this would be overkill and wasting your time. nobody can
tell except for you yourself and you have to make tests and compare to the
work of others that have studied the same or similar materials and look
what methods they were using and how well their results compare to
available experimental data.

cheers,
    axel.