title: First-principles pair potentials across the metal-ceramic interface.
abstract: Systematic approaches are presented to invert the first-principle binding energy to obtain the pair potentials across the metal/ceramic interfaces. The conformation characteristics of two virtual interface models suitable for the inversion are summarized: (1) the positions of one kind of ceramic ions stay unchanged, but those of the other change; or, (2) there is no change in the relative positions of the ceramic ions to the metal atoms but the positions of two kinds of ceramic ions are all exchanged each other. As an example, we derive the pair potentials of Ni-Zr(4+) and Ni-O(2-) across the Ni/ZrO(2) interface with this method, which exhibit comparable accuracy to the first-principle results. This provides direct evidence that the interfacial potentials obtained from this method can reasonably describe the general features of bondings across the metal-ceramic interface. The limitation of this method is also discussed.
authors.affiliation: School of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, People's Republic of China.
authors.forename: Xiaoping
authors.initials: X
authors.lastname: Han
authors.forename: Yue
authors.initials: Y
authors.lastname: Zhang
authors.forename: Huibin
authors.initials: H
authors.lastname: Xu