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Atomistic Simulation and Density Functional Analysis of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) Interfaces

Published online by Cambridge University Press:  21 March 2011

Chang-Xin Guo ,
Donald E. Ellis ,
Vinayak P. Dravid  and
Luke Brewer
Chang-Xin Guo
Affiliation:
Dept. of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, IL 60208, U.S.A.
Donald E. Ellis
Affiliation:
Dept. of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, IL 60208, U.S.A.
Vinayak P. Dravid
Affiliation:
Dept. of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, U.S.A.
Luke Brewer
Affiliation:
Dept. of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, U.S.A.
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Abstract

The atomic arrangement and electronic structure in the vicinity of Ni(111)- ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. “Depth Profiling” is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.

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