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模拟 Al92U8 金属玻璃的原子结构。

Modelling the atomic structure of Al92U8 metallic glass.

机构信息

Institute of Physics, P J Šafárik University in Košice, Park Angelinum 9, 041 54 Košice, Slovakia.

出版信息

J Phys Condens Matter. 2010 Oct 13;22(40):404209. doi: 10.1088/0953-8984/22/40/404209. Epub 2010 Sep 22.

Abstract

The local atomic structure of the glassy Al(92)U(8) alloy was modelled by the reverse Monte Carlo (RMC) method, fitting x-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) signals. The final structural model was analysed by means of partial pair correlation functions, coordination number distributions and Voronoi tessellation. In our study we found that the most probable atomic separations between Al-Al and U-Al pairs in the glassy Al(92)U(8) alloy are 2.7 Å and 3.1 Å with coordination numbers 11.7 and 17.1, respectively. The Voronoi analysis did not support evidence of the existence of well-defined building blocks directly embedded in the amorphous matrix. The dense-random-packing model seems to be adequate for describing the connection between solvent and solute atoms.

摘要

采用反向蒙特卡罗(RMC)方法模拟了非晶态 Al(92)U(8)合金的局域原子结构,拟合了 X 射线衍射(XRD)和扩展 X 射线吸收精细结构(EXAFS)信号。通过部分配分函数、配位数分布和 Voronoi 图分析了最终的结构模型。在我们的研究中,我们发现非晶态 Al(92)U(8)合金中 Al-Al 和 U-Al 对之间最可能的原子间距分别为 2.7Å 和 3.1Å,配位数分别为 11.7 和 17.1。Voronoi 分析不支持在非晶基体中直接嵌入具有明确定义的结构基元的证据。密堆随机堆积模型似乎可以很好地描述溶剂和溶质原子之间的连接。

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