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First-principles study on variation of lattice parameters of mullite Al4+2xSi2–2xO10–x (x = 0.125, 0.250, 0.375)
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Chuin-Shan Chen
,
Chia-Ching Chou
Published/Copyright:
April 2, 2015
Abstract
Mullite (Al4+2xSi2-2xO10-x) is known to exhibit a very distinct compositional variation in which the lattice constant in the a direction expands linearly, while that in the b direction slightly contracts with an increase of the x-value. In this study, first-principles density functional theory (DFT) simulations were applied to examine the cause. The atomic structure and charge density were examined. We found that the local charge redistribution due to a newly formed vacancy leads to the onset and recurrence of localized atomic relaxation. The charge redistribution and atomic relaxation causes the clockwise and counterclockwise rotations of the neighboring octahedral units. These rotations contribute to expansion in the a-axis and contraction in the b-axis. The mechanism is supported by the previous experimental measurements of the Al-O2 bond lengths projecting in the (001) plane. We conclude that the rotations of the octahedral units are the fundamental mechanism responsible for compositionally induced variations of mullite. Results derived from simulations also provide evidence for a preferred occurrence of oxygen vacancies parallel to the crystallographic b axis. It thus supports earlier findings of a partial ordering in mullite.
Received: 2009-11-5
Accepted: 2010-5-25
Published Online: 2015-4-2
Published in Print: 2010-11-1
© 2015 by Walter de Gruyter Berlin/Boston
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Keywords for this article
Mullite;
lattice constants;
oxygen vacancy;
first-principles DFT;
octahedron;
rotation
Articles in the same Issue
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- Structure of nanocrystalline phyllomanganates produced by freshwater fungi
- First-principles study on variation of lattice parameters of mullite Al4+2xSi2–2xO10–x (x = 0.125, 0.250, 0.375)
- Natrolite may not be a “soda-stone” anymore: Structural study of fully K-, Rb-, and Cs-exchanged natrolite
- Metal retention, mineralogy, and design considerations of a mature permeable reactive barrier (PRB) for acidic mine water drainage in Northumberland, U.K.
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- XRD, micro-XANES, EMPA, and SIMS investigation on phlogopite single crystals from Mt. Vulture (Italy)
- Volume behavior of the 10 Å phase at high pressures and temperatures, with implications for H2O content
- Interfacial tension between immiscible liquids in the system K2O-FeO-Fe2O3-Al2O3-SiO2 and implications for the kinetics of silicate melt unmixing
- H2O and the dehydroxylation of phyllosilicates: An infrared spectroscopic study
- Effects of intermediate range structure on the 29Si NMR chemical shifts of framework silicates: Results for analcime
- High-temperature Mössbauer spectroscopy: A probe for the relaxation time of Fe species in silicate melts and glasses
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