An approach for constructing pair potential in AlN/Mg interface through inversion of interfacial adhesive energy

An accurate description of the interfacial bonding interaction is crucial for atomically simulating AlN/Mg heterogeneous interface. In this work, the AlN(0001)/Mg(0001) interface structures with an inversion site were selected as the research object. Based on the atomic structure characteristics, the analytical expressions of the Mg-Al and Mg-N interfacial pair potentials on both sides of the AlN/Mg interface were derived using the Chen-Möbius lattice inversion method. The pair potential curves were obtained by inversion the interfacial adhesive energies calculated by the first principle method, which were verified to be self-consistent and universal to accurately describe the adhesive energies of other AlN(0001)/Mg(0001) interface structures. Therefore, the obtained pair potential functions can be used to describe interfacial interactions in atomic simulation studies, such as molecular dynamics simulation of the AlN/Mg interface, while the derived inversion formula can be applied to the studies of atomic pair potentials of other interfaces containing wurtzite structures.