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Title: Structural Evolution and Atom Clustering in β-SiAlON: β-Si 6–z Al z O z N 8–z

Abstract

SiAlON ceramics, solid solutions based on the Si 3N 4 structure, are important, lightweight structural materials with intrinsically high strength, high hardness, and high thermal and chemical stability. Described by the chemical formula β-Si 6–zAl zO zN 8–z, from a compositional viewpoint, these materials can be regarded as solid solutions between Si 3N 4 and Al 3O 3N. A key aspect of the structural evolution with increasing Al and O (z in the formula) is to understand how these elements are distributed on the β-Si 3N 4 framework. The average and local structural evolution of highly phase-pure samples of β-Si 6–zAl zO zN 8–z with z = 0.050, 0.075, and 0.125 are studied here, using a combination of X-ray diffraction, NMR studies, and density functional theory calculations. Synchrotron X-ray diffraction establishes sample purity and indicates subtle changes in the average structure with increasing Al content in these compounds. Solid-state magic-angle-spinning 27Al NMR experiments, coupled with detailed ab initio calculations of NMR spectra of Al in different AlO qN 4–q tetrahedra (0 ≤ q ≤ 4), reveal a tendency of Al and O to cluster in these materials. Independently, the calculations suggest an energetic preference for Al–O bond formation, instead ofmore » a random distribution, in the β-SiAlON system.« less

Authors:
; ORCiD logo; ; ; ; ORCiD logo
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE; National Science Foundation (NSF)
OSTI Identifier:
1352267
Resource Type:
Journal Article
Resource Relation:
Journal Name: Inorganic Chemistry; Journal Volume: 56; Journal Issue: 4
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Cozzan, Clayton, Griffith, Kent J., Laurita, Geneva, Hu, Jerry G., Grey, Clare P., and Seshadri, Ram. Structural Evolution and Atom Clustering in β-SiAlON: β-Si 6–z Al z O z N 8–z. United States: N. p., 2017. Web. doi:10.1021/acs.inorgchem.6b02780.
Cozzan, Clayton, Griffith, Kent J., Laurita, Geneva, Hu, Jerry G., Grey, Clare P., & Seshadri, Ram. Structural Evolution and Atom Clustering in β-SiAlON: β-Si 6–z Al z O z N 8–z. United States. doi:10.1021/acs.inorgchem.6b02780.
Cozzan, Clayton, Griffith, Kent J., Laurita, Geneva, Hu, Jerry G., Grey, Clare P., and Seshadri, Ram. Mon . "Structural Evolution and Atom Clustering in β-SiAlON: β-Si 6–z Al z O z N 8–z". United States. doi:10.1021/acs.inorgchem.6b02780.
@article{osti_1352267,
title = {Structural Evolution and Atom Clustering in β-SiAlON: β-Si 6–z Al z O z N 8–z},
author = {Cozzan, Clayton and Griffith, Kent J. and Laurita, Geneva and Hu, Jerry G. and Grey, Clare P. and Seshadri, Ram},
abstractNote = {SiAlON ceramics, solid solutions based on the Si3N4 structure, are important, lightweight structural materials with intrinsically high strength, high hardness, and high thermal and chemical stability. Described by the chemical formula β-Si6–zAlzOzN8–z, from a compositional viewpoint, these materials can be regarded as solid solutions between Si3N4 and Al3O3N. A key aspect of the structural evolution with increasing Al and O (z in the formula) is to understand how these elements are distributed on the β-Si3N4 framework. The average and local structural evolution of highly phase-pure samples of β-Si6–zAlzOzN8–z with z = 0.050, 0.075, and 0.125 are studied here, using a combination of X-ray diffraction, NMR studies, and density functional theory calculations. Synchrotron X-ray diffraction establishes sample purity and indicates subtle changes in the average structure with increasing Al content in these compounds. Solid-state magic-angle-spinning 27Al NMR experiments, coupled with detailed ab initio calculations of NMR spectra of Al in different AlOqN4–q tetrahedra (0 ≤ q ≤ 4), reveal a tendency of Al and O to cluster in these materials. Independently, the calculations suggest an energetic preference for Al–O bond formation, instead of a random distribution, in the β-SiAlON system.},
doi = {10.1021/acs.inorgchem.6b02780},
journal = {Inorganic Chemistry},
number = 4,
volume = 56,
place = {United States},
year = {Mon Feb 06 00:00:00 EST 2017},
month = {Mon Feb 06 00:00:00 EST 2017}
}