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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Atomic-scale structure of amorphous TiO2 by electron, x-ray diffraction and reverse Monte Carlo simulations
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Atomic-scale structure of amorphous TiO2 by electron, x-ray diffraction and reverse Monte Carlo simulations

机译：电子，x射线衍射和反向蒙特卡洛模拟的非晶态TiO2的原子尺度结构

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摘要

Amorphous TiO2 materials, layers and powders, have been produced by different preparation techniques. The layers have been subjected to electron diffraction and the bulk powders to X-ray diffraction experiments. Three-dimensional structure models consistent with the experimental structure functions have been constructed by reverse Monte Carlo simulations. Partial distribution functions, interatomic distances and coordination numbers have been extracted from the model atomic configurations. The atomic arrangement in all amorphous TiO2 materials investigated has been found to resemble that occurring in brookite, a crystalline modification of TiO2, and to be well described as an assembly of short, staggered chains of Ti-O octahedra. The crystallization behaviour of amorphous TiO2 materials has also been discussed. (C) 1998 Published by Elsevier Science B.V. All rights reserved. [References: 38]
机译：通过不同的制备技术已经生产出了无定形的TiO2材料，层和粉末。这些层已经过电子衍射，并且散装粉末已经过X射线衍射实验。通过反向蒙特卡洛模拟已经建立了与实验结构函数一致的三维结构模型。从模型原子构型中提取了部分分布函数，原子间距离和配位数。已发现所有研究的无定形TiO2材料中的原子排列都类似于板钛矿中发生的，TiO2的结晶变体，并且被很好地描述为短交错的Ti-O八面体链的集合。还讨论了非晶态TiO2材料的结晶行为。 （C）1998，Elsevier Science B.V.保留所有权利。 [参考：38]

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