Dear all,
I’m trying to model an anisotropic core-shell interaction for BaTiO3. The paper with the shell model is DOI: 10.1088/0953-8984/11/48/325.
In this paper, for oxygen, there is an anharmonic spring potential perpendicular to the Ti-O bond and a harmonic spring potential parallel to the Ti-O bond. Could someone please point me in the right direction to model this.
Best regards,
Eric
Dear all,
I’m trying to model an anisotropic core-shell interaction for BaTiO3. The paper with the shell model is DOI: 10.1088/0953-8984/11/48/325.
In this paper, for oxygen, there is an anharmonic spring potential perpendicular to the Ti-O bond and a harmonic spring potential parallel to the Ti-O bond. Could someone please point me in the right direction to model this.
What kind of direction are you looking for?
Under normal circumstances the paper you refer to should provide all information needed.
Axel
You can also look at the CORESHELL package in LAMMPS
and the documentation for the commands it provides,
starting here:
http://lammps.sandia.gov/doc/doc2/Section_howto.html#howto_26
Steve