Oxidation of aluminum with Streitz-mintmire potential

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1

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. ​

Thanks in advance,

Ensieh

2

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