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液态铁铝氧化物中的铁配位

Iron coordination in liquid FeAlO.

作者信息

Drewitt James W E, Barnes Adrian C, Jahn Sandro, Brooker Richard A, Hennet Louis, Neuville Daniel R, Fischer Henry E

机构信息

School of Physics, University of Bristol, H H Wills Physics Laboratory, Tyndall Avenue, Bristol BS8 1TL, UK.

School of Earth Sciences, University of Bristol, Wills Memorial Building, Queens Road, Bristol BS8 1RJ, UK.

出版信息

Philos Trans A Math Phys Eng Sci. 2023 Oct 16;381(2258):20220351. doi: 10.1098/rsta.2022.0351. Epub 2023 Aug 28.

DOI:10.1098/rsta.2022.0351
PMID:37634537
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10460647/
Abstract

The structure of aerodynamically levitated liquid [Formula: see text] was measured by neutron diffraction with isotope substitution (NDIS). Classical and molecular dynamics simulations were performed and their results were found to be in close agreement with each other and the NDIS data. The results reveal that molten [Formula: see text] may be considered as an ionic liquid without any preference for particular short-range structural motifs. This article is part of the theme issue 'Exploring the length scales, timescales and chemistry of challenging materials (Part 1)'.

摘要

通过同位素取代中子衍射(NDIS)测量了气浮液体[化学式:见原文]的结构。进行了经典和分子动力学模拟,发现它们的结果彼此密切一致,并且与NDIS数据相符。结果表明,熔融的[化学式:见原文]可被视为一种离子液体,对特定的短程结构 motif 没有任何偏好。本文是主题为“探索具有挑战性材料的长度尺度、时间尺度和化学性质(第1部分)”的一部分。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/e18737622102/rsta20220351f05.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/7d2a2c7f2f9a/rsta20220351f01.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/c9513afe48c9/rsta20220351f02.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/fdd3ef1f63b0/rsta20220351f03.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/183bef48e555/rsta20220351f04.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/e18737622102/rsta20220351f05.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/7d2a2c7f2f9a/rsta20220351f01.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/c9513afe48c9/rsta20220351f02.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/fdd3ef1f63b0/rsta20220351f03.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/183bef48e555/rsta20220351f04.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee12/10460647/e18737622102/rsta20220351f05.jpg

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本文引用的文献

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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.CP2K:一个电子结构与分子动力学软件包 - Quickstep:高效且精确的电子结构计算
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Development of chemical and topological structure in aluminosilicate liquids and glasses at high pressure.高压下铝硅酸盐液体和玻璃中化学与拓扑结构的发展
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Structural transformations on vitrification in the fragile glass-forming system CaAl2O4.
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Phys Rev Lett. 2012 Dec 7;109(23):235501. doi: 10.1103/PhysRevLett.109.235501. Epub 2012 Dec 5.
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The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods.采用中子和高能 X 射线衍射结合分子动力学模拟方法研究了液体钙铝酸盐的结构。
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