the defect energy of Lanthanum rare earth oxides

Hi all,

I am a new LAMMPS user, I wonder if I could calculate the defect (such as vancancy, interstitial, impurity) energy of Lanthanum rare earth oxides using the LAMMPS code. I would appreciate for any help.

Thank you

Chunping

Hi all,

I am a new LAMMPS user, I wonder if I could calculate the defect (such as vancancy, interstitial, impurity) energy of Lanthanum rare earth oxides using the LAMMPS code. I would appreciate for any help.

are you aware that LAMMPS does classical MD?
so for the most part to be able to determine all those properties,
you will first need to find parameters that can represent the
compounds well, that you are interested in.

if you don't need any dynamical properties,
or very low defect rates, you may be better
of with a DFT based software.

cheers,
     axel.