Structural, optical, and radiation shielding properties of cyclosilicates crystals: Hirshfeld topological geometries

IF 3.5 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS Journal of the American Ceramic Society Pub Date : 2024-07-27 DOI:10.1111/jace.20007

S. Al-Omari, F. Afaneh, Z. Y. Khattari

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Abstract

This study explores the structural, radiation, and optical properties of cyclosilicates minerals (CMs), providing comprehensive analyses of molar volumes, densities, band gap values, and effective atomic numbers. The structural properties were found to be dependent on the correlations with the interatomic interactions derived from the analysis of Hirshfeld topological surfaces (HTSs) and their voids. In examining a broad energy spectrum from 0.015 to 15 MeV, the study focuses on mass attenuation coefficient (MAC) and linear mass attenuation coefficient (LAC). Results show that MAC values are the highest for the BaTi(SiO₃)₃ crystal, highlighting its superior γ-ray attenuation capabilities among other CMs. The study finds that Hirshfeld volume, and surface ranged between 344.21 and 2640.98 Å³ and 388.91 and 1326.97 Å², reveals distinct electron density distribution characteristics in CM materials. The study probes the impact of HTSs on structural (113 < V_m< 686 cm³/mol), optical (1.95 < n < 2.38), and radiation shielding (13.0 < LAC < 102.0 1/cm at E = 15.0 keV) values, demonstrating that altering the O…A (A = atom in the CM crystal) interactions align with the charge density, potentially tuning other physical values.

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环硅酸盐晶体的结构、光学和辐射屏蔽特性：希尔施菲尔德拓扑几何图形

本研究探讨了环硅酸盐矿物（CMs）的结构、辐射和光学特性，对摩尔体积、密度、带隙值和有效原子数进行了全面分析。研究发现，环硅酸盐矿物的结构特性取决于对希斯菲尔德拓扑表面（HTS）及其空隙的分析所得出的原子间相互作用的相关性。在研究从 0.015 到 15 MeV 的宽能谱时，研究重点是质量衰减系数（MAC）和线性质量衰减系数（LAC）。结果表明，BaTi(SiO3)3 晶体的 MAC 值最高，这突出表明了它在其他 CMs 中卓越的 γ 射线衰减能力。研究发现，Hirshfeld 体积和表面介于 344.21 和 2640.98 Å3 之间，以及 388.91 和 1326.97 Å2 之间，揭示了 CM 材料独特的电子密度分布特征。研究探究了 HTS 对结构（113 < Vm < 686 cm3/mol）、光学（1.95 < n < 2.38）和辐射屏蔽（13.0 < LAC < 102.0 1/cm at E = 15.0 keV）值的影响，证明改变 O...A（A = CM 晶体中的原子）的相互作用与电荷密度相一致，有可能调整其他物理值。

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来源期刊

Journal of the American Ceramic Society 工程技术-材料科学：硅酸盐

CiteScore

7.50

自引率

7.70%

发文量

590

审稿时长

2.1 months

期刊介绍： The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials. Papers on fundamental ceramic and glass science are welcome including those in the following areas: Enabling materials for grand challenges[...] Materials design, selection, synthesis and processing methods[...] Characterization of compositions, structures, defects, and properties along with new methods [...] Mechanisms, Theory, Modeling, and Simulation[...] JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.