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Modeling Phase Stability in a(B1/3B'2/3)O3 Perovskites

Published online by Cambridge University Press:  15 February 2011

R. McCormack  and
Benjamin P. Burton
R. McCormack
Affiliation:
Materials Science and Engineering Laboratory, Ceramics Division, National Institute of Standards and Technology, Gaithersburg, MD 20899
Benjamin P. Burton
Affiliation:
Materials Science and Engineering Laboratory, Ceramics Division, National Institute of Standards and Technology, Gaithersburg, MD 20899
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Abstract

Order-disorder phenomena on the simple-cubic B-site sublattice in A(B1/3B'2/3)O3 perovskites is examined. A simple cubic groundstate analysis in the cube approximation reveals that this approximation is inadequate for A(B1/3B'2/3)O3 perovskites, because it cannot predict a common experimentally-observed [111] superstructure. A partial vertex enumeration technique is used to demonstrate that a 12 interaction subset of the cube + linear triplet approximation is sufficient. First-principles calculations were performed for Ba(Zn1/3Ta2/3)O3 (BZT) and Pb(Mg1/3Nb2/3)O3 (PMN), two technologically interesting materials, in an effort to construct generalized Ising model Hamiltonians to enable simulations of these materials. Both ionic model (SSCAD) and pseudopotential (PP) calculations were done, enumerating the relative energies of a series of B-site superstructures. Structural hierarchies are reasonble and predict the [111] groundstate for both BZT and PMN, despite the fact that it is not observed in the latter. The pseudopotential results also indicate the possibility of metal-insulator transitions in BZT as a function of B-site configuration.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 449
Copyright
Copyright © Materials Research Society 1997

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