AL-Al2O3 potential

I am doing the simulation of Al-Al2O3 system in LAMMPS. Can anyone suggest me which potential will be used for aluminum and alumina interaction.What will be the pair style and pair potential for this system

Hi,

Try looking at this paper. May be useful.

http://cacs.usc.edu/papers/priya-al2o3pot-jap08.pdf

regards
bhaskar

you should look in the literature for that

Steve

I don’t believe the Vashista potential for Al2O3 that was linked previously by Bhaskar is coded for in the main LAMMPS distribution (please correct me if I am mistaken). In my research an Al2O3 potential–suitable for my problem–I found several other pair-wise potentials that you could quickly try out to see if they capture the phenomenon you are looking to model.

Shawn P Coleman

University of Arkansas
Mechanical Engineering

Dear Bhaskar
The paper which u had suggested , i think it is useful for Al2O3. I have used the hybrid pair-style. In my simulation i have used buckingham potential for Al2O3 and for Al i used eam potential. I have tried separately Buckingham for Al2O3 and EAM for Al.It is working finely.
But the problem is what is the potential between Al-Al3(+) and Al-O(2-). Because in Al2O3 the atoms are in ionic form and in pure Aluminum, Al atoms in neutral form.

In one paper i found that they used meam potential for Al-AL2O3. But in the meam library file there is no oxygen parameters.
If anybody knows about it please suggest me.