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Disorder in Pyrochlore Oxides
Abstract
Contour plots of disorder reaction energies across a wide variety of A 2 B 2 O 7 pyrochlore oxides have been produced, using atomistic simulation calculations based on energy‐minimization techniques. The cations studied range from Lu 3+ to La 3+ on the A site and from Ti 4+ to Ce 4+ on the B site. The present results relate the experimentally observed stability range of the pyrochlore structure to A and B cation size and disorder. Disorder enthalpies decrease dramatically with increasing B cation size, while the rate of increase with A cation size depends markedly on the particular B cation. The association of anion Frenkel and cation antisite disorders is found to be of importance.
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Cites
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Self-citationAtomtheorie des Festen Zustandes (Dynamik der Kristallgitter)
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Progress in material selection for solid oxide fuel cell technology: A review
Mahato, N., Banerjee, A., Gupta, A., Omar, S., & Balani, K. (2015) · Progress in Materials Science · doi:10.1016/j.pmatsci.2015.01.001 · Cited by 1,536
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Metadata
- Authors
- Minervini, L., Grimes, R. W., & Sickafus, K. E.
- Venue
- Journal of the American Ceramic Society
- Publisher
- Wiley
- Published
- 2000-08
- Volume
- 83
- Issue
- 8
- Pages
- 1873-1878
- ISSN
- 0002-7820 (ISSN-L)
- 1551-2916
- OpenAlex
- W1964110912
- Cited by
- 560
- References
- 9
- FWCI
- 8.49
- Type
- journal article
- Language
- en
- Open access
- closed
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