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Unveiling Hierarchies and Structural Complexity in Silicon-Based Crystals: Insights into their Structural, Elastic, and Radiation Properties through Hirshfeld Analysis

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Abstract

This inclusive work explores the structures, elastic, and γ-rays shields attributes of silicon-based crystals, specifically focusing on SiO, SiO2, and SiO4. The structural analysis reveals diverse characteristics influenced by chemical composition and crystallography, showcasing variations in Si-bonding environments, bond lengths, and geometries. Examination of elastic properties, represented by bulk and shear moduli, uncovers distinctive trends across different crystals, highlighting the intricate interplay of chemical complexity and crystal symmetry. The study extends to radiation shielding effectiveness against γ-rays, with a thorough exploration of mass and linear attenuation coefficients. The work incorporates insights from Hirshfeld topological surfaces (HTSs) and void analyses to assess the impact of crystal structure on γ-ray interaction. The Si-based crystal exhibits notable effectiveness in shielding, with energy-dependent trends observed across all crystals. In addition, this research introduces a detailed analysis of Hirshfeld volume (V) and surface area (A) (155.35 < V < 219.45Å3, 226.94 < A < 255.65Å2), offering a unique perspective on interatomic relationships, interaction strengths in percent among different pairs of atoms in the crystal (56.0 < Si…O < 58.9%, 0.0 < Si…Si < 44.0%, 0.0 < O…O < 43.1%), hierarchies and complexities within their atomic arrangements in the unit cell. The study explores the void spaces within crystals, providing insights into their impact on structural, elastic, and radiation properties. The conclusions accompanied with a discussion on the potential optimization of silicon-based crystals, considering the trade-offs between density and various HTSs hallmarks. The results contribute to a nuanced understanding of the relationships between crystallographic attributes and material performance, paving the way for tailored applications in different fields.

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Acknowledgements

Z. Khattari would like to thank the support from The Hashemite University.

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  1. Department of Physics, Faculty of Science, The Hashemite University, P. O. Box 330127, Zarqa, 13133, Jordan

    Z. Y. Khattari

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Ziad Khattari: Conceptualization, review & editing, drawing and finalized the last version of the manuscript.

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Correspondence to Z. Y. Khattari.

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Khattari, Z.Y. Unveiling Hierarchies and Structural Complexity in Silicon-Based Crystals: Insights into their Structural, Elastic, and Radiation Properties through Hirshfeld Analysis. Silicon (2024). https://doi.org/10.1007/s12633-024-02945-6

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