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Ab Initio Study of Oxygen-Vacancy Ordering in Oxygen Conducting Ba2In2O5

Published online by Cambridge University Press:  26 February 2011

Yueh-Lin Lee  and
Dane Morgan
Yueh-Lin Lee
Affiliation:
leey@cae.wisc.edu, Univ. of Wisconsin – Madison, Materials Science and Engineering, 1509 University Avenue, Madison, WI, 53706, United States
Dane Morgan
Affiliation:
ddmorgan@wisc.edu, University of Wisconsin – Madison, Department of Materials Science and Engineering, 1509 University Avenue, Madison, WI, 53706, United States
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Abstract

The thermodynamic properties of Ba2In2O5 are studied using Monte Carlo simulation of an ab initio based cluster expansion. The simulations predict a first-order orthorhombic to tetragonal phase transition, followed by a second-order tetragonal to cubic phase transition, which is in good agreement with experiments. It is predicted that the orthorhombic to tetragonal transition is associated with major disordering in the O(3) plane as well as some introduction of vacancies in the O(2) plane.

Keywords

ionic conductorsimulationoxide
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 972: Symposium AA – Solid-State Ionics—2006 , 2006 , 0972-AA04-06
Copyright
Copyright © Materials Research Society 2007

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