Joint diffraction and modeling approach to the structure of liquid alumina

Skinner, Lawrie; Barnes, Adrian C; Salmon, Philip S.; Hennet, Louis; Fischer, Henry E.; Benmore, C. J.; Kohara, Shinji; Weber, Jacques; Bytchkov, Aleksei; Wilding, Martin C.; Parise, John B.; Farmer, Thomas; Pozdnyakova, Irina; Tumber, S. K.; Ohara, Koji

doi:10.1103/physrevb.87.024201

Cited by 102 publications

(167 citation statements)

References 97 publications

(157 reference statements)

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“…Similar observations of triply shared O with various combinations of AlO x polyhedra (x ¼ 4 and 5) have been reported for liquid Al 2 O 3 in ref. 39. The population of NBO increases slightly, reaching a subtle maximum at a number density of 0.087 atoms/Å 3 , corresponding to B5 GPa and TPFE0.57 (Fig.…”

Section: Nature Communications | Doi: 101038/ncomms4241mentioning

confidence: 99%

Atomistic insight into viscosity and density of silicate melts under pressure

et al. 2014

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A defining characteristic of silicate melts is the degree of polymerization (tetrahedral connectivity), which dictates viscosity and affects compressibility. While viscosity of depolymerized silicate melts increases with pressure consistent with the free-volume theory, isothermal viscosity of polymerized melts decreases with pressure up to B3-5 GPa, above which it turns over to normal (positive) pressure dependence. Here we show that the viscosity turnover in polymerized liquids corresponds to the tetrahedral packing limit, below which the structure is compressed through tightening of the inter-tetrahedral bond angle, resulting in high compressibility, continual breakup of tetrahedral connectivity and viscosity decrease with increasing pressure. Above the turnover pressure, silicon and aluminium coordination increases to allow further packing, with increasing viscosity and density. These structural responses prescribe the distribution of melt viscosity and density with depth and play an important role in magma transport in terrestrial planetary interiors.

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Section: Nature Communications | Doi: 101038/ncomms4241mentioning

confidence: 99%

Atomistic insight into viscosity and density of silicate melts under pressure

et al. 2014

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“…Furthermore, it is possible to compare data for three liquids without taking into account the difference in the sensitivity of cations to X-rays because weighting factors for X-rays are eliminated in S NN (Q). Figure 8(A) shows S NN (Q) for l-ZrO 2 at 2800°C compared with those for l-Al 2 O 3 at 2127°C 17) and l-SiO 2 at 2100°C. 27) Only l-SiO 2 exhibits an FSDP at Qr AX = 2.7 [r AX is the atomic cation (A) anion (X) distance in AX polyhedra].…”

Section: ¹1mentioning

confidence: 99%

“…8. (A) BhatiaThornton number-number partial structure factor S NN (Q) for l-ZrO 2 at 2800°C derived from the DFT-MD simulation (bold curve) 16) in comparison with those for l-Al 2 O 3 at 2127°C (solid curve) 17) and l-SiO 2 at 2100°C (dotted curve). 27) The momentum transfer Q was scaled by r AX (r AX is the first coordination distance between A and X in the real-space function) to eliminate the effect of the size of cations.…”

Section: ¹1mentioning

confidence: 99%

“…27) The momentum transfer Q was scaled by r AX (r AX is the first coordination distance between A and X in the real-space function) to eliminate the effect of the size of cations. (B) Coordination number distribution of oxygen around the cations in l-ZrO 2 at 2800°C, 16) l-Al 2 O 3 at 2127°C, 17) and l-SiO 2 at 2100°C. 27) (C) Polyhedral connections in l-ZrO 2 at 2800°C, 16) l-Al 2 O 3 at 2127°C, 17) and l-SiO 2 at 2100°C.…”

Section: ¹1mentioning

confidence: 99%

“…Then the focus will be put on research on functional disordered materials, fast-phase-change materials, 7)11) binary oxide glasses 12)14) synthesized by containerless processing, 15) and high-temperature oxide melts 16), 17) at both the atomistic and electronic levels. In particular, materials that do not contain a glass former (i.e.…”

Section: Introductionmentioning

confidence: 99%

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Atomistic and electronic structures of functional disordered materials revealed by a combination of quantum-beam measurements and computer simulations

Kohara

2017

J. Ceram. Soc. Japan

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The advent of advanced quantum beam sources and instrumentation makes it feasible to use quantum-beam (synchrotron X-ray and neutron) techniques to investigate the structure of disordered materials in a quantitative manner. In particular, a combination of quantum-beam measurements and advanced simulation techniques allows us to study structures at both the atomistic and electronic levels. In this article, some of the recent work on solving the structure of functional disordered materials, which do not contain a glass former, are reviewed to discuss the relationship between structure and glass-forming ability as well as the relation between atomistic and electronic structures and functions. Furthermore, we consider the use of other quantum-beam-based techniques and the introduction of descriptors for disordered matter to reveal the ordering hidden in correlation functions.

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Stabilization of Copper Catalysts for Liquid‐Phase Reactions by Atomic Layer Deposition

et al. 2013

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Atomic layer deposition (ALD) of an alumina overcoat can stabilize a base metal catalyst (e.g., copper) for liquid‐phase catalytic reactions (e.g., hydrogenation of biomass‐derived furfural in alcoholic solvents or water), thereby eliminating the deactivation of conventional catalysts by sintering and leaching. This method of catalyst stabilization alleviates the need to employ precious metals (e.g., platinum) in liquid‐phase catalytic processing. The alumina overcoat initially covers the catalyst surface completely. By using solid state NMR spectroscopy, X‐ray diffraction, and electron microscopy, it was shown that high temperature treatment opens porosity in the overcoat by forming crystallites of γ‐Al2O3. Infrared spectroscopic measurements and scanning tunneling microscopy studies of trimethylaluminum ALD on copper show that the remarkable stability imparted to the nanoparticles arises from selective armoring of under‐coordinated copper atoms on the nanoparticle surface.

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Joint diffraction and modeling approach to the structure of liquid alumina

Cited by 102 publications

References 97 publications

Atomistic insight into viscosity and density of silicate melts under pressure

Atomistic insight into viscosity and density of silicate melts under pressure

Atomistic and electronic structures of functional disordered materials revealed by a combination of quantum-beam measurements and computer simulations

Stabilization of Copper Catalysts for Liquid‐Phase Reactions by Atomic Layer Deposition

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