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Simulation of a Grain Boundary in Zirconia

Published online by Cambridge University Press:  21 March 2011

Michael W. Finnis  and
Anthony T. Paxton
Michael W. Finnis
Affiliation:
Atomistic Simulation Group, Department of Physics, Queen's University Belfast BT7 1NN, Northern Ireland
Anthony T. Paxton
Affiliation:
Atomistic Simulation Group, Department of Physics, Queen's University Belfast BT7 1NN, Northern Ireland
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Abstract

Tetragonal zirconia, (t′–ZrO2) a ferroelastic material, readily forms domains with domain boundaries on {011}. For example, by compressing a single crystal along [100] the formation and movement of such domain walls has been demonstrated experimentally. We have made atomistic simulations of a domain wall with a self-consistent tight-binding model which cor- rectly reproduces both the high temperature tetragonal to cubic phase transition exhibited by zirconia, and its low temperature monoclinic phase. We analyse the results of our simulation, in particular the width of the domain wall, in terms of a Landau–Ginzburg theory in which the order parameter measures the degree of tetragonality of the lattice

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 654: Symposia AA – Structure-Property Relationships of Oxide Surfaces & Interfaces , 2000 , AA1.5.1
Copyright
Copyright © Materials Research Society 2001

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References

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