I am doing the simulation of Al-Al2O3 system. please suggest me which potential will be used for aluminum and alumina interaction. I am found that in a article that they have used meam potential for the study of interface behavior of Al-Al2O3 [Ref- composite science and Technology 71(2011) 350-356]. So i am using this potential but it is not working properly.When i am using this meam potential and heat up the system, the aluminum and oxygen atoms are segregated in alumina particle.
I am doing the simulation of Al-Al2O3 system. please suggest me which potential will be used for aluminum and alumina
interaction. I am found that in a article that they have used meam potential for the study of interface behavior of Al-Al2O3
[Ref- composite science and Technology 71(2011) 350-356]. So i am using this potential but it is not working properly.
When i am using this meam potential and heat up the system, the aluminum and oxygen atoms are segregated in alumina particle.
while i have no suggestion for something better, i'd like to point out
that _any_ empirical potential (and MEAM files under that) has its
limitations of transferability. so you should ask yourself and check,
whether you are trying to do something that this potential _is_ in
fact within its transferability range, at the boundary or beyond.
the second option that one should always consider is, whether you
are using it correctly, i.e. there are no unit conversion errors and
no typos in your input and whether you can reproduce published
results with the way how you have set up your system.
there are many little things that can go wrong in setting up
an MD simulation, that may result in incorrect simulations,
even for very experienced people.
that being said, if you're running out of options, you may have to
settle for using a quantum mechanical interaction model (and
start looking for a bigger computer).
cheers,
axel.