Scaling factors between the 2-body energy of the Bauer-Maysenholder-Seeger and the Kaxiras-Pandey potential functions

Abstract

A relationship between the two-body portion of the Bauer-Maysenholder- Seeger (BMS) and the Kaxiras-Pandey (KP) potential functions is established by means of a scaling factor to bridge parameters of these two potentials. The scaling factor was obtained by equating, at the equilibrium bond length, the 2-body portion derivatives of BMS and KP from the zeroth up to the third orders. The scaling factor based on derivatives up to the second order gives excellent agreement for bond extension but limited validity for bond-compression. The scaling factor based on derivatives up to the third order gives good correlation for both bond-compression and bond-extension.