Al-O potential implementation in LAMMPS?

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1

Hello,

  I am looking to use an Aluminum-Oxygen potential and would prefer if one is implemented in LAMMPS. If anyone have the knowledge of such potential, please give me a head up on it's whereabouts or the name whoever implemented it.

Suleiman.

2

I think there are parameterizations of Al-oxide for ReaxFF. You'd
have to look in the literature.

Steve

3

Thanks Steve,
  I will look around. The question is this, will it be easy to use the parameters to generate some sort of LAMMPS potential file with ReaxFF?
Suleiman.

4

The LAMMPS potential file for ReaxFF is the ReaxFF parameters
for a particular element(s). You can create that file any
way you wish. Finding appropriate ReaxFF params (e.g. from
the literature) for the system you want is the harder issue.

Steve