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A Coupled Compressible and Polarizable Ionic Model Applied to Oxide Crystal Structures

Published online by Cambridge University Press:  16 February 2011

N. A. Marks ,
S. Fabris  and
M. W. Finnis
N. A. Marks
Affiliation:
Dept. of Maths & Physics, Queen's University of Belfast, Belfast BT7 INN, UK
S. Fabris
Affiliation:
Dept. of Maths & Physics, Queen's University of Belfast, Belfast BT7 INN, UK
M. W. Finnis
Affiliation:
Dept. of Maths & Physics, Queen's University of Belfast, Belfast BT7 INN, UK
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Abstract

Compressible and polarizable ion models parametrized by ab initio calculations represent a promising technique for simulating challenging materials such as oxides. We present a new form of such a model in which the compression and polarization effects are coupled, and the anion-anion interaction is not fixed but dependent on the ion size and polarization. These two effects provide a more physically realistic description of a system, and significantly improve the predictive power of the method. Calculations on magnesium oxide show the elastic constants and other properties to be in good agreement with experiment. The new functional form is part of an ongoing project to develop an empirical model of zirconia, an important oxide for which a satisfactory model has yet to be determined.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 547: Symposium DD – Solid-State Chemistry of Inorganic Materials II , 1998 , 197
Copyright
Copyright © Materials Research Society 1999

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