优化 AB2(PO3)5 [A = K、Rb、Cs；B = Pb、Ba] 聚磷酸盐的辐射屏蔽能力：Hirshfeld几何调谐

IF 3.3 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Optical and Quantum Electronics Pub Date : 2025-03-10 DOI:10.1007/s11082-025-08113-3

Z. Y. Khattari, Y. N. Zhuravlev

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引用次数: 0

摘要

本研究探讨了五种不同的多磷酸盐化合物--KPb2(PO3)5、RbPb2(PO3)5、CsPb2(PO3)5、KBa2(PO3)5 和 RbBa2(PO3)5--以前曾研究过它们在非线性光学应用中的有效性，以抵御可能的电离辐射。通过在线数据库 X-COM 分析，研究涵盖了 0.015 < E < 15.0 MeV 范围内的 MAC 和 LAC。这项研究结合了 Hirshfeld 表面分析的见解，揭示了影响辐射屏蔽特性的分子间相互作用和拓扑特征。研究结果表明，在所研究的 γ 射线能量中，MAC 和 LAC 有明显的变化趋势，KBa2(PO3)5（0.03 <；MAC <；5507 cm2/g，0.11 <；LAC <；1141 1/cm）是一种特别有效的 γ 射线衰减器。与二氧化硅（0.02 <MAC <5.81平方厘米/克，0.05 <LAC <12.82 1/厘米）相比，聚磷酸盐晶体具有更强的抗辐射能力。此外，还通过 Hirshfeld 分析探讨了原子间相互作用对屏蔽效果的影响，O...O 为 41%，O...A（A = 铅、钡）为 31.1%（铯...O）、25.8%（磷...O）、14.1%（钾...O）、29.9%（铅...O），它们对 MAC 值和 LAC 值的影响最大。该研究引入了一种创新方法，结合 Hirshfeld 拓扑表面∈ [328.1, 338.6] Å2 和体积∈ [307.3, 315.5] Å3，以及空隙表面∈ [368.1, 373.4] Å2和体积∈ [483.9, 496.3] Å3分析，旨在优化聚磷酸盐晶体，以提高辐射屏蔽效能。这些见解提出了这些晶体的可能应用，从非线性光学到 γ 辐射防御。

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Optimizing radiation shielding competence of AB2(PO3)5 [A = K, Rb, Cs; B = Pb, Ba] polyphosphates: Hirshfeld geometries tuning

Five distinct polyphosphate compounds-KPb₂(PO₃)₅, RbPb₂(PO₃)₅, CsPb₂(PO₃)₅, KBa₂(PO₃)₅, and RbBa₂(PO₃)₅-previously studied for nonlinear optical applications, are explored for their effectiveness in against possible ionizing radiation. The examination covers MAC and LAC in the range 0.015 < E < 15.0 MeV via online data-base X-COM analysis. This study integrates insights from Hirshfeld surface analysis, shedding light on the intermolecular interactions and topological features influencing radiation shielding properties. The findings reveal distinct trends in MAC and LAC in the studied γ-rays energies, with KBa₂(PO₃)₅ (0.03 < MAC < 5507 cm²/g, 0.11 < LAC < 1141 1/cm) emerging as a particularly efficient γ-ray attenuator. Comparison with SiO₂ (0.02 < MAC < 5.81 cm²/g, 0.05 < LAC < 12.82 1/cm) underscores superiority against radiation of polyphosphate crystals. Moreover, the influence interatomic interactions on shielding effectiveness via Hirshfeld analysis are explored with O…O of 41%, and O…A (A = Pb, Ba) as 31.1% for Cs…O, 25.8% for P…O, 14.1% for K…O, 29.9% for Pb…O contribute mostly to the MAC and LAC values. The study introduces an innovative approach, combining Hirshfeld topological surfaces ∈ [328.1, 338.6] Å², and volumes ∈ [307.3, 315.5] Å³, with void surface ∈ [368.1, 373.4] Å², and volume ∈ [483.9, 496.3] Å³ analysis, aiming to optimize polyphosphate crystals for enhanced radiation shielding efficacy. The insights presented a possible application of these crystals, ranging from nonlinear optics to γ-radiation defenses.

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来源期刊

Optical and Quantum Electronics 工程技术-工程：电子与电气

CiteScore

4.60

自引率

20.00%

发文量

810

审稿时长

3.8 months

期刊介绍： Optical and Quantum Electronics provides an international forum for the publication of original research papers, tutorial reviews and letters in such fields as optical physics, optical engineering and optoelectronics. Special issues are published on topics of current interest. Optical and Quantum Electronics is published monthly. It is concerned with the technology and physics of optical systems, components and devices, i.e., with topics such as: optical fibres; semiconductor lasers and LEDs; light detection and imaging devices; nanophotonics; photonic integration and optoelectronic integrated circuits; silicon photonics; displays; optical communications from devices to systems; materials for photonics (e.g. semiconductors, glasses, graphene); the physics and simulation of optical devices and systems; nanotechnologies in photonics (including engineered nano-structures such as photonic crystals, sub-wavelength photonic structures, metamaterials, and plasmonics); advanced quantum and optoelectronic applications (e.g. quantum computing, memory and communications, quantum sensing and quantum dots); photonic sensors and bio-sensors; Terahertz phenomena; non-linear optics and ultrafast phenomena; green photonics.