In my simulation, initially i have taken liquid aluminum.In the liquid aluminum i put the alumina particle and studying the solidification of liquid aluminum. At the time of solidification i am trying to study the interaction behavior between the alumina particle and liquid aluminum.
I am using the EAM potential for AL matrix and Buckingham potential for Al2O3. But in Al2O3, the Al and O are in ionic state and in the Al matrix Al is in neutral state.So for Al and AL3(+) and AL and O2(-) which potential is used.If anybody knows please suggest me.
In my simulation, initially i have taken liquid aluminum.In the liquid aluminum i put the alumina particle and studying the solidification of liquid aluminum. At the time of solidification i am trying to study the interaction behavior between the alumina particle and liquid aluminum.
I am using the EAM potential for AL matrix and Buckingham potential for Al2O3. But in Al2O3, the Al and O are in ionic state and in the Al matrix Al is in neutral state.So for Al and AL3(+) and AL and O2(-) which potential is used.If anybody knows please suggest me.
can you please stop re-posting the same question
with minimal variations.
you already did get a lot of suggestions. apparently,
there is no easy answer and nobody is going to do
your project for you.
if there is no suitable potential, you may have to
come up with something or use the proverbial
"bigger hammer", e.g. DFT.
however, for the kind of system you mention,
even that would be challenging.
thanks,
axel.
That depends on what atom type you
assign to each of the different Al atoms.
That’s up to you. The pair_style hybrid
command assigns potentials to atom types.
Steve