I. A. Viklenko, V. V. Srabionyan, V. A. Durymanov, Ya. N. Gladchenko-Dzhevelekis, V. N. Razdorov, L. A. Avakyan, L. A. Bugaev
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引用次数: 0
Abstract
The paper introduces a method for representing data on the local atomic structure as histograms of pair radial distribution functions categorized by atom types. This method is used to construct a structure descriptor essential for determining the material structure using machine learning and artificial intelligence methods. A distinctive feature of the approach is the simultaneous use of two sets of pair radial distribution functions: for pairs of all atom types and for pairs involving a selected absorbing atom. The developed approach is tested for determining the nearest environment of silver atoms in color centers in sodium-silicate glasses based on the spectra of X-ray absorption near the absorption edge of Ag. The informativeness of the proposed structure descriptor is demonstrated by its ability to recreate a three-dimensional model of the silver color center’s structure from the corresponding pair distance histograms. Using multiple machine-learning methods, we demonstrate that the proposed descriptor enables the high-quality reproduction of X-ray absorption near edge structure (XANES) spectra for color centers in glass within the framework of the finite-difference method, which results in a four-order-of-magnitude cut in the calculation time for the XANES spectra. The constructed machine-learning model establishes a fundamental connection between the atomic structure of color centers in glasses and the silver XANES spectrum, which is essential for determining the structure of glasses.
摘要 本文介绍了一种将局部原子结构数据表示为按原子类型分类的成对径向分布函数直方图的方法。该方法用于构建结构描述符,该描述符对于使用机器学习和人工智能方法确定材料结构至关重要。该方法的一个显著特点是同时使用两组原子对径向分布函数:所有原子类型的原子对和涉及选定吸收原子的原子对。根据银的吸收边缘附近的 X 射线吸收光谱,对所开发的方法进行了测试,以确定钠硅酸盐玻璃中着色中心银原子的最近环境。所提出的结构描述符能够从相应的线对距离直方图中重建银色中心结构的三维模型,从而证明了该描述符的信息量。利用多种机器学习方法,我们证明了所提出的描述符能够在有限差分法框架内高质量地再现玻璃中颜色中心的 X 射线吸收近边缘结构(XANES)光谱,从而将 XANES 光谱的计算时间缩短了四个数量级。所构建的机器学习模型建立了玻璃中颜色中心的原子结构与银XANES光谱之间的基本联系,这对于确定玻璃的结构至关重要。
期刊介绍:
Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques publishes original articles on the topical problems of solid-state physics, materials science, experimental techniques, condensed media, nanostructures, surfaces of thin films, and phase boundaries: geometric and energetical structures of surfaces, the methods of computer simulations; physical and chemical properties and their changes upon radiation and other treatments; the methods of studies of films and surface layers of crystals (XRD, XPS, synchrotron radiation, neutron and electron diffraction, electron microscopic, scanning tunneling microscopic, atomic force microscopic studies, and other methods that provide data on the surfaces and thin films). Articles related to the methods and technics of structure studies are the focus of the journal. The journal accepts manuscripts of regular articles and reviews in English or Russian language from authors of all countries. All manuscripts are peer-reviewed.