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First-principles estimate of the order–disorder transition in Ba(ZnxNb1−x)O3 microwave dielectrics

Published online by Cambridge University Press:  31 January 2011

Takeshi Takahashi ,
Eric J. Wu  and
Gerbrand Ceder
Takeshi Takahashi
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139
Eric J. Wu
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139
Gerbrand Ceder
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139
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Abstract

The B-site cation ordering in Ba(Zn1/3Nb2/3)O3 was studied using a combination of first-principles energy calculations, a cluster expansion technique, and Monte Carlo simulations. Our calculations indicate that the ground state is a 1:2 ordered hexagonal structure, in contrast to x-ray diffraction observations, but consistent with recent Raman work by Kim et al. The order–disorder transition between the 1:2 ordered phase and the cubic perovskite phase is predicted to occur at approximately 2480 K. This prediction indicates that Ba(Zn1/3Nb2/3)O3 in equilibrium should be fully ordered at all practical temperatures. These results indicate that Ba(Zn1/3Nb2/3)O3, previously considered to be disordered, may be ordered on a local scale, consistent with its good microwave characteristics.

Type
Rapid Communications
Information
Journal of Materials Research , Volume 15 , Issue 10 , October 2000 , pp. 2061 - 2064
Copyright
Copyright © Materials Research Society 2000

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