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Ab Initio and Model Calculations on Different Phases of Zirconia

Published online by Cambridge University Press:  10 February 2011

Uwe Schönberger ,
Mark Wilson  and
Michael W. Finnis
Uwe Schönberger
Affiliation:
Max-Planck Institut ffir Metallforschung, Institut ffir Werkstoffwissenschaft, Seestr. 92, 70174 Stuttgart, Germany.
Mark Wilson
Affiliation:
Max-Planck Institut ffir Metallforschung, Institut ffir Werkstoffwissenschaft, Seestr. 92, 70174 Stuttgart, Germany.
Michael W. Finnis
Affiliation:
Max-Planck Institut ffir Metallforschung, Institut ffir Werkstoffwissenschaft, Seestr. 92, 70174 Stuttgart, Germany.
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Abstract

In order to get a better understanding of the energetics of ZrO2 (zirconia) ab initio calculations with the full potential linear muffin tin orbital method ( fp LMTO) have been performed on the tetragonal structure over a range of c/a and sublattice displacement. A new semi-empirical shell model is developed which makes use of Hartree-Fock calculations and includes compressible anions and quadrupolar distortions. The empirical model predicts energies for tetragonal distortion in agreement with the fp LMTO calculations. Furthermore, it enables us to understand why the seven-fold coordinated monoclinic phase is the low temperature equilibrium structure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 321
Copyright
Copyright © Materials Research Society 1996

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