ISIS Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxon OX11 0QX, UK.
J Phys Condens Matter. 2010 Oct 13;22(40):404210. doi: 10.1088/0953-8984/22/40/404210. Epub 2010 Sep 22.
Liquids and glasses continue to produce a lively debate about the nature of the disordered structure in these materials, and whether it is driven by longer range concentration or density fluctuations. One factor often lacking in these studies is an overview of a wide range of structures from which common features of and differences between materials can be identified. Here I examine the structure of a wide range of chain and network, elemental, binary and tertiary liquids and glasses, using available x-ray and neutron diffraction data and combining them with empirical potential structure refinement. Calculation of the Bhatia-Thornton number-number and concentration-concentration structure factors and distribution functions highlights common structural motifs that run through many of the series. It is found that the greatest structural overlap occurs where the nearest-neighbour and second-neighbour coordination numbers are similar for different materials. As these coordination numbers increase, so the structures undergo a sequence of characteristic changes involving increasingly bent bond angle distributions and increased packing fractions. In these regards liquid and amorphous phosphorus appear to be in a structural class of their own, combining both chain-like and network-like characteristics.
液体和玻璃继续引发关于这些材料中无序结构本质的激烈争论,即这种无序结构是由长程浓度或密度涨落驱动的。这些研究中常常缺乏的一个因素是对广泛结构的概述,以便从中识别材料之间的共同特征和差异。在这里,我使用现有的 X 射线和中子衍射数据,并结合经验势结构精修,研究了广泛的链状和网状、元素、二元和三元液体和玻璃的结构。计算 Bhatia-Thornton 数-数和浓度-浓度结构因子和分布函数突出了贯穿许多系列的共同结构特征。结果发现,在不同材料的最近邻和第二近邻配位数相似的情况下,结构的重叠最大。随着这些配位数的增加,结构经历了一系列特征变化,涉及越来越弯曲的键角分布和增加的堆积分数。在这些方面,液体和非晶态磷似乎自成一类,兼具链状和网状特征。