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.
Similar content being viewed by others
References
T. Wagner, R. Kirchheim, and M. Rühle, Acta Metall. Mater. 40, S85 (1992).
T. Wagner, R. Kirchheim, and M. Rühle, Acta Metall. Mater. 43, 1053 (1995).
A. Revcolevschi and G. Dhalenne, Nature 316, 335 (1985).
S. Harel, J.-M. Mariot, and C.F. Hague, Surface Sci. 269/270, 1167 (1992).
E.C. Dickey, V.P. Dravid, P.D. Nellis, D.J. Wallis, S.J. Pennycook, and A. Revcolevschi, Microsc. Microanal. 3, 443 (1997).
S. Harel, J.-M. Mariot and C.F. Hague, Surface Sci. 269/270, 1167 (1992)
J.D. Gale, J.Chem.Soc., Faraday Trans. 93, 629–637 (1997).
J.D. Gale, Philos. Mag. B, 73, 3–19 (1996).
Chang-Xin Guo, O. Warschkow, D.E. Ellis, V.P. Dravid, and E.C. Dickey, submitted.
D.E. Ellis and J. Guo, in “Electronic Density Functional Theory of Molecules, Clusters, and Solids”, ed. D.E. Ellis, (Kluwer, Dordrecht, 1995) p 263–309.
D.E. Ellis and D. Guenzburger, Adv. Quantum Chem. 34, 51–141 (1999).
D.E. Ellis, K. Mundim, V.P. Dravid, and J.W. Rylander, in “Computer Aided Design of High Temperature Materials”, eds. A. Pechenik, R.K. Kalia, and P. Vashishta, (Oxford University Press, Oxford, 1999)p 350–64.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Guo, CX., Ellis, D.E., Dravid, V.P. et al. Atomistic Simulation and Density Functional Analysis of Ni(111)−ZrO2(100)(Cubic) and NiO(111)−Ni(111)−ZrO2(100)(Cubic) Interfaces. MRS Online Proceedings Library 654, 451 (2000). https://doi.org/10.1557/PROC-654-AA4.5.1
Published:
DOI: https://doi.org/10.1557/PROC-654-AA4.5.1