Dear Lammpser,
I am going to model mechanical behavior of alumina(al2o3).I could
successfully made alumina models by "Lattice" and "create_atoms" commands.
Now, I am not sure what is the next step. but,I guess I should consider
charge for Al and O ions in the initial model right now and then apply a
suitable potential function and run the MD simulation. what is your
opinion?
Best regards,
Bahman Daneshian
Dear Lammpser,
I am going to model mechanical behavior of alumina(al2o3).I could
successfully made alumina models by "Lattice" and "create_atoms" commands.Now, I am not sure what is the next step. but,I guess I should consider
charge for Al and O ions in the initial model right now and then apply a
suitable potential function and run the MD simulation. what is your
opinion?
this is a question you should rather ask your adviser or the person
your adviser has designated to train you in doing your research.
but here is some free advice: DO NOT GUESS! as somebody with
apparently very little experience, your chances of guessing correctly
are very small.
instead do a thorough check on what other people have done to address
the same or similar issues. there is plenty published literature
around. go, search, read and make an educated decision.
axel.