Title: Using Third Generation of Charge Optimization Many-Body Potentials in LAMMPS

Presenter: Tao Liang

Affiliation: University of Florida

Abstract: The third generation of the charge optimized many body (COMB3) potential has been improved on the previous versions of the COMB to provide more flexibility and at the same time realistically capture the interactions in the multicomponent and multifunctional systems. An important feature, as well as a significant challenge, for the COMB3 potentials is that all the element-specific parameters are kept the same for all bond types in metallic, organic, and ionic materials, which enables their simultaneous simulation within a given system. At present, the COMB3 potentials have been extended for C/H/O/N systems, Zn/ZnO, Zr/ZrO2/ZrHx, U/UO2, Cu/Cu2O, Al/AlN/Al2O3 and Ti/TiN/TiO2 systems. The usage and capability of COMB3 in LAMMPS have been demonstrated with several examples, which include tensile test of polycrystalline zirconium, graphene adsorption on metal oxides and the metallization process on amorphous polystyrene surface.