I intend to develop interatomic potentials for MoSSe systems. Could you please advise on it?
For the potential that we intend to develop, please find below our requirements.
- Our requirement:
- We would like to develop Stillinger-Weber type potentials (or force fields) for MoSSe systems.
- The SW potential consists of 2-body and 3-body interaction terms involving a total of around 10 parameters.
- These parameters need to be calculated for all combinations of 2-body and 3-body interactions between Mo, S and Se.
- First, observable quantities such as lattice constant, phonon frequencies, elastic constants, bond lengths and bond angles are obtained either from experiments or first principles calculations.
- GULP or LAMMPS codes may then be used to get the calculated quantities.
- Then, the general procedure is to fit the force field parameters by optimizing a fitness function involving observable and calculated quantities.
- The parameters for MoS2 and MoSe2 are already optimized and separately available in literature.