metal-oxide simulation question

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1

Dear all LAMMPS users :

I’m a new user of LAMMPS. while i want to make simulation about metal-oxide reaction, and i had found some guys advise to use the ReaxFF potential or MEAM potential to describe the interface reaction of the atoms.

I had learned how to use LAMMPS do some simulations.

but i still have no idea about how to make the model cause of i want to do like these :

  1. such as Al, i want to make a simulation to describe the process of the Al-oxide reaction,

  2. if i want to add the water atoms around the model. how to simulate the water situations around the 1st model

Hope some friends can give me some example to test it. Thank you.

2

This is not an easy thing you are trying to do. To makes things easy at the start, you should read the literature on MD simulations of aluminum surfaces. You should be able to find a paper describing an EAM potential for Al. Try to reproduce results form that using LAMMPS. After that, you can start worrying about oxidation chemistry, which creates a whole load of new issues.