Oxidation of aluminum with Streitz-mintmire potential

Dear LAMMPS user,

I want to model the oxidation of aluminum by using streitz-mintmire (ES+) potential. I have a pure aluminum in one side of my system and oxygen gas on the other side.

I have a problem to model molecule of oxygen. If I define the charge as atom_style then I do not have any chemical interaction between two atoms of oxygen. If I define full as atom_style and morse as bond_style I have a problem to using fix qeq/slater.

I think there should be easier way for modeling molecule of oxygen, because there are some papers using streitz-mintmire potential and they model pure aluminum and molecule of oxygen and see the oxidation of aluminum.

Any suggestion can help me and I would thanks if anyone help me. ‚Äč

Thanks in advance,

Ensieh

You should study the papers you are referring to, they should have technical information you look for, otherwise ask the author(s) directly.

Chances to reach a person with such detailed and specific experience is very limited.
Axel