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Calculating Barriers to Oxygen Penetration on Metal Oxides with the Effective-Medium Theory

Published online by Cambridge University Press:  28 February 2011

Maria Ronay  and
Peter Nordlander
Maria Ronay
Affiliation:
IBM Research Division, Thomas J. Watson Research Center, Yorktown Heights, New York, 10598
Peter Nordlander
Affiliation:
Department of Physics and Astronomy, Rutgers University, Piscataway, N.J. 08855
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Abstract

We estimated surface penetration barriers for interstitial oxygen using a simple calculational scheme, the effective-medium theory for a single atom. In this theory the single parameter describing the host is the electron density. Since the electron density depends primarily on the interatomic distances, i.e. the structure of the host, we found that the barrier to oxygen penetration in oxides depends primarily on the structure of the oxide, the closest-packed isotropic oxides with the smallest lattice constants having the highest barriers.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 279
Copyright
Copyright © Materials Research Society 1989

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