抄録
The much higher density of heterophase interfaces in nanostructured materials compared to their conventional counterparts means that the nature of the interfaces has a profound effect on the overall properties of the material. Development of a systematic understanding of interface structure between oxide ceramics has so far been limited, however. In this paper we present computer simulations of a range of interfaces between nickel oxide and cubic zirconia, and between alpha-alumina and cubic zirconia. Several interfaces likely to have high coherency (and small misfit) between the crystals were first selected using Coincidence of Reciprocal Lattice Point (CRLP) theory. Simulation cells of these configurations were then constructed based on Near Coincident Site Lattice (NCSL) theory for molecular dynamics (MD) simulations. A number of other interface configurations of lower coherency were also simulated for comparison. The structures and properties of the interfaces, particularly their excess energies and crystal strains, will be reported.
