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Segregation of Yttrium Ions as to the Surfaces of t-ZrO2

Published online by Cambridge University Press:  11 February 2011

S.E. Redfern ,
C. R. Stanek ,
R.W. Grimes  and
R.D. Rawlings
S.E. Redfern
Affiliation:
Dept. Materials, Imperial College London, Prince Consort Road, London, SW7 2BP, UK
C. R. Stanek
Affiliation:
Dept. Materials, Imperial College London, Prince Consort Road, London, SW7 2BP, UK
R.W. Grimes
Affiliation:
Dept. Materials, Imperial College London, Prince Consort Road, London, SW7 2BP, UK
R.D. Rawlings
Affiliation:
Dept. Materials, Imperial College London, Prince Consort Road, London, SW7 2BP, UK
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Abstract

Atomistic simulation has been used to predict the segregation of defect clusters containing two substitutional Y3+ ions and one charge compensating oxygen vacancy to the (100) and (101) surfaces of t-ZrO2. The most stable orientation of the defect cluster depends on its distance from the surface. Significantly, segregation energies vary greatly between surfaces. For example, the defect cluster is equally stable up to a depth of 9Å from the (100) surface but only to a depth of 4Å below the (101) surface. In both cases, segregation energies are negligible 12Å beneath the surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 751: Symposium Z – Structure-Property Relationships of Oxide Surfaces and Interfaces II , 2002 , Z1.6
Copyright
Copyright © Materials Research Society 2003

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