Orientational order of liquids and glasses via fluctuation diffraction

IUCrJ

Martin, A.V.¹ 

[1] ARC Centre of Excellence for Advanced Molecular Imaging, School of Physics, University of Melbourne, Parkville, Victoria 3010, Australia

关键词: CORRELATED FLUCTUATIONS;    DYNAMICAL STUDIES;    XFEL;    FRAMEWORK-STRUCTURED SOLIDS AND AMORPHOUS MATERIALS;    STRUCTURE PREDICTION;    COHERENT DIFFRACTION;   

DOI  :  10.1107/S2052252516016730

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

Liquids, glasses and other amorphous matter lack long-range order, which makes them notoriously difficult to study. Local atomic order is partially revealed by measuring the distribution of pairwise atomic distances, but this measurement is insensitive to orientational order and unable to provide a complete picture of diverse amorphous phenomena, such as supercooling and the glass transition. Fluctuation scattering with electrons and X-rays is able provide this orientational sensitivity, but it is difficult to obtain clear structural interpretations of fluctuation data. Here we show that the interpretation of fluctuation diffraction data can be simplified by converting it into a real-space angular distribution function. We calculate this function from simulated diffraction of amorphous nickel, generated with a classical molecular dynamics simulation of the quenching of a high temperature liquid state. We compare the results of the amorphous case to the initial liquid state and to the ideal f.c.c. lattice structure of nickel. We show that the extracted angular distributions are rich in information about orientational order and bond angles. The diffraction fluctuations are potentially measurable with electron sources and also with the brightest X-ray sources, like X-ray free-electron lasers.

【 授权许可】

CC BY