anisotropic core shell model for Oxygen

Dear LAMMPS users,

I would model an anisotropic core shell model based on this paper (Lattice dynamics of BaTiO3 in the cubic phase): . Base on the manual “How to discuss 6.26”, I could built the desired model with just part left out, which is the anisotropic bond between O(core)–O(shell), this bond is direction dependent (Figure 1. Oxygen atom in the center of each face). There are two scenario for O(core)–O(shell) bond, 1. O(core)–O(shell) bond is inside the surface; 2. O(core)–O(shell) bond is perpendicular to the surface.

My question: could LAMMPS build this type of bond for core shell model and how? Thank you very much for any suggestion.

Best regards

Bo

Dear LAMMPS users,

I would model an anisotropic core shell model based on this paper (Lattice
dynamics of BaTiO3 in the cubic phase): http://iopscience.iop.org/
0953-8984/1/49/002. Base on the manual "How to discuss 6.26", I could
built the desired model with just part left out, which is the anisotropic
bond between O(core)--O(shell), this bond is direction dependent (Figure 1.
Oxygen atom in the center of each face). There are two scenario for
O(core)--O(shell) bond, 1. O(core)--O(shell) bond is inside the surface; 2.
O(core)--O(shell) bond is perpendicular to the surface.

My question: could LAMMPS build this type of bond for core shell model and
how? Thank you very much for any suggestion.

​as far as i can tell, you need a modification of the source code.​ best to
contact the author of the CORESHELL package directly.

axel.