The oxygen positional parameter in pyrochlores and its dependence on disorder

Licia Minervini; Robin W. Grimes; Yasunori Tabira; Ray L. Withers; Kurt E. Sickafus

doi:10.1080/01418610208240001

The oxygen positional parameter in pyrochlores and its dependence on disorder

Licia Minervini, Robin W. Grimes^*, Yasunori Tabira, Ray L. Withers, Kurt E. Sickafus

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

84 Citations (Scopus)

Abstract

Atomistic simulation calculations based on energy minimization techniques have been used to predict the O positional parameter of a wide range of A₂B₂O₇pyrochlore oxides. Cations studied range from Lu³⁺to La³⁺on the A site and Ti⁴⁺to Pb⁴⁺on the B site. In all cases the model included a specific predicted degree of disorder without which it was not possible to reproduce experimental values accurately. However, the extent of disorder invoked was dependent on the specific A and B cations involved, with Gd₂Ti₂O₇exhibiting the lowest and Gd₂Pb₂O₇the highest degree of disorder.

Original language	English
Pages (from-to)	123-135
Number of pages	13
Journal	Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume	82
Issue number	1
DOIs	https://doi.org/10.1080/01418610208240001
Publication status	Published - Jan 2002

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abstract = "Atomistic simulation calculations based on energy minimization techniques have been used to predict the O positional parameter of a wide range of A2B2O7pyrochlore oxides. Cations studied range from Lu3+to La3+on the A site and Ti4+to Pb4+on the B site. In all cases the model included a specific predicted degree of disorder without which it was not possible to reproduce experimental values accurately. However, the extent of disorder invoked was dependent on the specific A and B cations involved, with Gd2Ti2O7exhibiting the lowest and Gd2Pb2O7the highest degree of disorder.",

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AU - Minervini, Licia

AU - Grimes, Robin W.

AU - Tabira, Yasunori

AU - Withers, Ray L.

AU - Sickafus, Kurt E.

PY - 2002/1

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AB - Atomistic simulation calculations based on energy minimization techniques have been used to predict the O positional parameter of a wide range of A2B2O7pyrochlore oxides. Cations studied range from Lu3+to La3+on the A site and Ti4+to Pb4+on the B site. In all cases the model included a specific predicted degree of disorder without which it was not possible to reproduce experimental values accurately. However, the extent of disorder invoked was dependent on the specific A and B cations involved, with Gd2Ti2O7exhibiting the lowest and Gd2Pb2O7the highest degree of disorder.

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JF - Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties

IS - 1

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The oxygen positional parameter in pyrochlores and its dependence on disorder

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