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Structure of Ba-Ti-Al-O glasses produced by aerodynamic levitation and laser heating

机译：空气悬浮和激光加热制备的Ba-Ti-Al-O玻璃的结构

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摘要

Ba_(0.09)Al_(0.18)Ti_(0.12)O_(0.61) glasses have been produced by aerodynamic levitation and laser heating. Neutron diffraction, x-ray diffraction, x-ray absorption spectroscopy, molecular dynamics simulation, and reverse Monte Carlo refinement methods have been used to obtain a detailed atomistic structural model of the glass. This model has been used to investigate its atomic coordination and network structure. It is found that the Al atoms are almost exclusively fourfold tetrahedrally coordinated to oxygen atoms. In contrast, the Ti atoms coordinate to oxygen atoms in approximately equal numbers of four- and fivefold coordinated sites with a small number of sixfold sites. The results show the presence of some tetrahedral TiO_4 structural motifs although the dominant O-Ti-O bond angle occurs at 90° . It is found that Al/Ti-0 network structure shows strong similarities with other oxide glass forming systems although a first sharp diffraction peak is not observed. The results are used to discuss the unusual properties of the Ba-Al-Ti-O glasses produced under different quenching conditions.
机译：Ba_（0.09）Al_（0.18）Ti_（0.12）O_（0.61）玻璃是通过气动悬浮和激光加热生产的。中子衍射，x射线衍射，x射线吸收光谱，分子动力学模拟和反向蒙特卡洛精炼方法已用于获得玻璃的详细原子结构模型。该模型已用于研究其原子协调和网络结构。发现Al原子几乎全部与氧原子四面体地四重配位。相反，Ti原子与氧原子在大约相等数量的四倍和五倍配位位点与少量六倍位配位时配位。结果表明，尽管主要的O-Ti-O键角出现在90°处，但仍存在一些四面体TiO_4结构基序。发现Al / Ti-0网络结构显示出与其他氧化物玻璃形成系统的强烈相似性，尽管没有观察到第一尖锐的衍射峰。结果用于讨论在不同淬火条件下生产的Ba-Al-Ti-O玻璃的异常性能。

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  • 来源
    《Physical review》 |2014年第9期|094206.1-094206.15|共15页
  • 作者

    Pinit Kidkhunthod; Lawrie B. Skinner; Adrian C. Barnes; Wantana Klysubun; Henry E. Fischer;

  • 作者单位

    H.H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol, BS8 1TL, United Kingdom,Synchrotron Light Research Insititute, 111 University Avenue, Muang, Nakhon Ratchasima, 30000, Thailand;

    H.H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol, BS8 1TL, United Kingdom,Mineral Physics Institute, State University of New York, Stony Brook, New York 11794-2100, USA;

    H.H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol, BS8 1TL, United Kingdom;

    Synchrotron Light Research Insititute, 111 University Avenue, Muang, Nakhon Ratchasima, 30000, Thailand;

    Institut Laue-Langevin, 6 Rue Jules Horowitz, BP 156, F-38042, Grenoble Cedex 9, France;

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  • 正文语种 eng
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  • 关键词

    structural modeling: serial-addition models, computer simulation; glasses;

    机译：结构建模：串行添加模型;计算机仿真;眼镜;

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