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Local structure and dynamics of tungsten oxide-based glasses: insights from concurrent neutron diffraction and Compton scattering
Journal of Physics Communications Pub Date : 2021-07-26 , DOI: 10.1088/2399-6528/ac1508
Matthew Krzystyniak 1 , Kacper Drużbicki 2, 3 , Istvan Tolnai 4 , Margit Fabian 4
Affiliation  

In this work, following our previous work on molybdate glasses, we employ a combination of neutron diffraction and neutron Compton scattering, augmented by ab initio harmonic lattice dynamics and Reverse Monte Carlo modelling to characterise the force-constant disorder in the tungsten oxide-based glasses. Specifically, we discuss the correlations between the average interatomic force constant magnitudes inferred from neutron Compton scattering and the glass formation ability, measured in terms of the value of the glass transition temperature, as well as the average bond-lengths and interatomic distances obtained from diffraction data analysis. Moreover, we provide a comparative analysis of the widths of force-constant distributions of individual atomic species in glasses and their precursor metal oxides based on the distributions of the widths of nuclear momentum distributions. Furthermore, we assess the degree of softening of atom-projected vibrational densities of states induced by the force-constant disorder in the glasses.



中文翻译:

氧化钨基玻璃的局部结构和动力学:来自并发中子衍射和康普顿散射的见解

在这项工作中,继我们之前对钼酸盐玻璃的工作之后,我们采用了中子衍射和中子康普顿散射的组合,并由ab initio增强谐波晶格动力学和反向蒙特卡罗建模来表征氧化钨基玻璃中的力常数无序。具体来说,我们讨论了从中子康普顿散射推断出的平均原子间力常数大小与玻璃形成能力之间的相关性,根据玻璃化转变温度的值以及从衍射获得的平均键长和原子间距离测量数据分析。此外,我们提供了基于核动量分布宽度分布的玻璃及其前体金属氧化物中单个原子种类的力常数分布宽度的比较分析。此外,

更新日期:2021-07-26
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