An inverse adhesion problem for extracting interfacial pair potentials for the Al(001)/3C-SiC(001) interface

An inverse adhesion problem is to obtain the interfacial potentials that are important in atomistic simulation for an interface system from ab initio adhesive energy curves. In this work, a Chen-Mobius inversion method is introduced to deal with the Al/SiC(001) interface, with both the Si-terminated and C-terminated cases under consideration. Two metastable interface structures with special atomic configurations are investigated. We express the ab initio adhesive energy as sum of pair potentials across the interface, and then use the Chen-Mobius inversion method to get an analytical formula in which the potentials are expressed in terms of adhesive energies. This formula provides a self-consistent inversion procedure for the target system, and a series of checks show the obtained potentials are of certain transferability.