Hello all,
I have two questions,
1 Can LAMMPS run for system of oxide like uranium dioxide (UO2) ?
2 How can I create the system? Can I build the system by LAMMPS or need I use some other software to built it ( as Materials Studio)?
Looking forward to your reply. Thank you very much!
Mike
Hello all,
I have two questions,
1 Can LAMMPS run for system of oxide like uranium dioxide (UO2) ?
that depends on whether you can find a suitable potential. LAMMPS is
a simulation engine and does as such not care what the chemical composition
is of the system you feed it. all it sees is some particles with masses and
interactions based on the implemented functional forms.
i have been remotely involved once in a project about CO adsorption
on UO2 and that required the use of density functional theory.
2 How can I create the system? Can I build the system by LAMMPS or need I
use some other software to built it ( as Materials Studio)?
you can build simple lattices, but whether that is sufficient,
depends on what you want to look at. have a look at the documentation.
cheers,
axel.
We're about to release COMB potentials which do many oxides.
I can't recall whether U oxide can be parameterized that way.
Steve