Abstract:
The coherent interface of Mg and SiC was established by analyzing their crystal structures. Interatomic pair potentials for SiC/Mg interfaces were inversed by Chen-Möbius lattice inversion method and analytical expre-ssions for Si-Mg and C-Mg pair potentials as a function of the SiC/Mg interfacial adhesive energy have been derived, respectively. On this basis,
ab initio calculations of the adhesive energy for the SiC/Mg interface were carried out. Thus, the Si-Mg and C-Mg pair potentials were obtained by the inversion formula. In addition, a self-consistent check was conducted to validate the inversion process. Meanwhile, six other SiC/Mg interface models were built to validate the transferability of the inversed pair potentials by comparing adhesive energies predicted by the
ab initio method with those calculated by the inversion method. The results show that the original
ab initio adhesive energies can be precisely reproduced by the inversed potentials, indicating that the inversion method is self-consistent and the obtained potentials are of good transferability for some other interface models. The inversion formula deduced in this paper is also suitable for other interfaces similar to SiC/Mg interface structures.