Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system

NA Pike and R Pachter, COMPUTATIONAL MATERIALS SCIENCE, 228, 112371 (2023).

DOI: 10.1016/j.commatsci.2023.112371

A charge-optimized many-body (COMB3) potential has been developed for the Al-O-Se-Zn system using first principles data. This work updates COMB3 for zinc and extends it to include selenium as well as other pair wise and three-body interactions that were not developed previously. We tested the empirical potential for known crystalline phases and find reasonable agreement between the calculated structural, elastic, and vibrational properties and experimental data. We use the anisotropic coefficients of the thermal expansion method to calculate the temperature-dependent properties of a few selected materials. We then compare the total energy of the system and its first-and second-order positional derivatives, as well as the second-order strain derivative with respect to the atomic potential energy surface to thermal properties obtained from molecular dynamics simulations using the fitted COMB3 potential. The results of our temperature-dependent calculations show reasonable agreement with previous work for temperatures below the system's melting point. With this fitting, we could utilize a versatile, charge-dependent empirical potential to model the interface between ZnSe and Al2O3 by molecular dynamics simulations.

Return to Publications page