AVS 50th International Symposium
    Surface Science Friday Sessions
       Session SS2-FrM

Paper SS2-FrM6
First Principles Calculations of the ZrO@sub 2@ (100)/Ni(111) Interface

Friday, November 7, 2003, 10:00 am, Room 328

Session: Oxide Surfaces and Interfaces
Presenter: J. He, University of Florida
Authors: J. He, University of Florida
S.B. Sinnott, University of Florida
E.C. Dickey, Pennsylvania State University
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We report on first principle calculations of the equilibrium geometries, interfacial energies, and work of separation for the O- and Zr-terminated Ni(111)/cubic-ZrO@sub 2@(100) interfaces. The approach is density functional theory using the generalized gradient approximation combined with nonlocal, norm-conserving and ultrasoft pseudopotentials. The polar ZrO@sub 2@ surface slab is non-stoichiometric to remove artificial electric fields. Consequently, while the work of separation is relatively straightforward to calculate, determination of the interfacial energies depends on the chemical potentials of the system. The manner in which the oxygen and zirconium chemical potentials are calculated will be discussed. The results show the way in which the preferred termination, and thus the interfacial structure, depends on oxygen partial pressure. These results are helpful to better understand the nature of the bonding at metal-ceramic interfaces and to predict the atomistic structure and stoichiometry of the equilibrium interface at various environmental conditions. This work is supported by the NSF (DMR-9976851).