Connection between the 2-body energy of the Kaxiras-Pandey and the Biswas-Hamann potentials

Abstract

Relationship among interatomic potential functions can be useful in shedding insight on the extent of similarity, and in obtaining a potential function from parameters of another potential function. The 2-body portion of the Biswas-Hamann (BH) and the Kaxiras-Pandey (KP) potential functions are related by equating both functions, as well as their corresponding derivatives up to the third order at the equilibrium bond length. Validity of the parametric relationship is verified by plotting the loose form of the 2-body BH potential in terms of KP parameters and comparing it with the KP potential function. The parametric relationships developed herein are then compared with those that concern other potential functions, with particular emphasis on the scaling factors.