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Title: Coherent 3D nanostructure of γ-Al{sub 2}O{sub 3}: Simulation of whole X-ray powder diffraction pattern

Abstract

The structure and nanostructure features of nanocrystalline γ-Al{sub 2}O{sub 3} obtained by dehydration of boehmite with anisotropic platelet-shaped particles were investigated. The original models of 3D coherent nanostructure of γ-Al{sub 2}O{sub 3} were constructed. The models of nanostructured γ-Al{sub 2}O{sub 3} particles were first confirmed by a direct simulation of powder X–Ray diffraction (XRD) patterns using the Debye Scattering Equation (DSE) with assistance of high-resolution transmission electron microscopy (HRTEM) study. The average crystal structure of γ-Al{sub 2}O{sub 3} was shown to be tetragonally distorted. The experimental results revealed that thin γ-Al{sub 2}O{sub 3} platelets were heterogeneous on a nanometer scale and nanometer-sized building blocks were separated by partially coherent interfaces. The XRD simulation results showed that a specific packing of the primary crystalline blocks in the nanostructured γ-Al{sub 2}O{sub 3} particles with formation of planar defects on (001), (100), and (101) planes nicely accounted for pronounced diffuse scattering, anisotropic peak broadening and peak shifts in the experimental XRD pattern. The identified planar defects in cation sublattice seem to be described as filling cation non-spinel sites in existing crystallographic models of γ-Al{sub 2}O{sub 3} structure. The overall findings provided an insight into the complex nanostructure, which is intrinsic to the metastablemore » γ-Al{sub 2}O{sub 3} oxide. - Highlights: • Thin plate-like crystallites of γ-Al{sub 2}O{sub 3} were obtained. • Models of 3D coherent nanostructure of γ-Al{sub 2}O{sub 3} were constructed. • Models were verified by simulating XRD patterns using the Debye Scattering Equation. • Specific broadening of XRD peaks was explained in terms of planar defects. • Primary crystalline blocks in γ-Al{sub 2}O{sub 3} are separated by partially coherent interfaces.« less

Authors:
 [1];  [2];  [2];  [1];  [2]; ; ; ;  [1];  [2];  [2]
  1. Boreskov Institute of Catalysis SB RAS, Pr. Lavrentieva 5, 630090 Novosibirsk (Russian Federation)
  2. (Russian Federation)
Publication Date:
OSTI Identifier:
22658195
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 246; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALUMINIUM OXIDES; CRYSTAL DEFECTS; DIFFUSE SCATTERING; EXPERIMENTAL DATA; NANOSTRUCTURES; PARTICLES; PEAKS; POWDERS; SIMULATION; SYNTHESIS; TRANSMISSION ELECTRON MICROSCOPY; X-RAY DIFFRACTION

Citation Formats

Pakharukova, V.P., E-mail: verapakh@catalysis.ru, Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090, Yatsenko, D.A., Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, Gerasimov, E. Yu., Shalygin, A.S., Martyanov, O.N., Tsybulya, S.V., Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, and Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090. Coherent 3D nanostructure of γ-Al{sub 2}O{sub 3}: Simulation of whole X-ray powder diffraction pattern. United States: N. p., 2017. Web. doi:10.1016/J.JSSC.2016.11.032.
Pakharukova, V.P., E-mail: verapakh@catalysis.ru, Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090, Yatsenko, D.A., Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, Gerasimov, E. Yu., Shalygin, A.S., Martyanov, O.N., Tsybulya, S.V., Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, & Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090. Coherent 3D nanostructure of γ-Al{sub 2}O{sub 3}: Simulation of whole X-ray powder diffraction pattern. United States. doi:10.1016/J.JSSC.2016.11.032.
Pakharukova, V.P., E-mail: verapakh@catalysis.ru, Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090, Yatsenko, D.A., Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, Gerasimov, E. Yu., Shalygin, A.S., Martyanov, O.N., Tsybulya, S.V., Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, and Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090. Wed . "Coherent 3D nanostructure of γ-Al{sub 2}O{sub 3}: Simulation of whole X-ray powder diffraction pattern". United States. doi:10.1016/J.JSSC.2016.11.032.
@article{osti_22658195,
title = {Coherent 3D nanostructure of γ-Al{sub 2}O{sub 3}: Simulation of whole X-ray powder diffraction pattern},
author = {Pakharukova, V.P., E-mail: verapakh@catalysis.ru and Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk and Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090 and Yatsenko, D.A. and Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk and Gerasimov, E. Yu. and Shalygin, A.S. and Martyanov, O.N. and Tsybulya, S.V. and Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk and Research and Educational Center for Energy Efficient Catalysis, Novosibirsk State University, Novosibirsk 630090},
abstractNote = {The structure and nanostructure features of nanocrystalline γ-Al{sub 2}O{sub 3} obtained by dehydration of boehmite with anisotropic platelet-shaped particles were investigated. The original models of 3D coherent nanostructure of γ-Al{sub 2}O{sub 3} were constructed. The models of nanostructured γ-Al{sub 2}O{sub 3} particles were first confirmed by a direct simulation of powder X–Ray diffraction (XRD) patterns using the Debye Scattering Equation (DSE) with assistance of high-resolution transmission electron microscopy (HRTEM) study. The average crystal structure of γ-Al{sub 2}O{sub 3} was shown to be tetragonally distorted. The experimental results revealed that thin γ-Al{sub 2}O{sub 3} platelets were heterogeneous on a nanometer scale and nanometer-sized building blocks were separated by partially coherent interfaces. The XRD simulation results showed that a specific packing of the primary crystalline blocks in the nanostructured γ-Al{sub 2}O{sub 3} particles with formation of planar defects on (001), (100), and (101) planes nicely accounted for pronounced diffuse scattering, anisotropic peak broadening and peak shifts in the experimental XRD pattern. The identified planar defects in cation sublattice seem to be described as filling cation non-spinel sites in existing crystallographic models of γ-Al{sub 2}O{sub 3} structure. The overall findings provided an insight into the complex nanostructure, which is intrinsic to the metastable γ-Al{sub 2}O{sub 3} oxide. - Highlights: • Thin plate-like crystallites of γ-Al{sub 2}O{sub 3} were obtained. • Models of 3D coherent nanostructure of γ-Al{sub 2}O{sub 3} were constructed. • Models were verified by simulating XRD patterns using the Debye Scattering Equation. • Specific broadening of XRD peaks was explained in terms of planar defects. • Primary crystalline blocks in γ-Al{sub 2}O{sub 3} are separated by partially coherent interfaces.},
doi = {10.1016/J.JSSC.2016.11.032},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 246,
place = {United States},
year = {Wed Feb 15 00:00:00 EST 2017},
month = {Wed Feb 15 00:00:00 EST 2017}
}