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Structural, Elastic, Optical and Radiation Shielding Properties of Orthosilicate-based Crystals: Insights form Hirshfeld Topological Geometries

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Abstract

This paper investigates the structural, elastic, radiation, and optical properties of Orthosilicate-based crystals (OSMs). Through comprehensive analyses of molar volumes, densities, band gap values and effective atomic numbers, it offers insights into the intricate relationship between these parameters and the physical behavior of OSMs. The structural and elastic properties were found to depend on the space group and crystal system while correlate well with the interatomic interactions gained for the analysis of Hirshfeld surfaces (HSs) and voids. Also, the study encompassing a broad energy spectrum from 0.015–15 MeV, the focus centers on mass and linear attenuation coefficients (MAC and LAC). Results elucidate the unique shielding behavior of various OSMs against γ-rays. At an intermediate energy of E = 0.05 MeV, SiO4 exhibits a MAC value of 0.282. On the other hand, OSMs materials, including CoSiO4 (1.01), K4SiO4 (0.651), CuSiO4 (1.234), MgSiO4 (0.292), MnSiO4 (0.817), and Eu2SiO4 (14.26) g/cm2, displays distinct MAC values. Effective atomic numbers (Zeff) range from 13.96 to 59.15, surpassing those of SiO4 and underscoring the superior γ-ray attenuation capabilities of OSMs. The study pinned out the elastic constant modeled by bulk (48.13 < B < 164.68 GPa) and shear (29.33 < S < 71.96 GPa) moduli depending on the crystal's density (1.982 to 6.79 g/cm3) and its crystal system and space group. The least bulk modulus found for K4SiO4, while the maximum attained by Eu2SiO4 crystal with monoclinic and P121/c1 symmetry. The study delves into the optical features, revealing the intricate interplay of density, band gap energy, and refractive index. As density increases, band gap energy decreases (0.216 eV to 3.630 eV), and refractive index varies (2.24539 to 5.18338). Additionally, the investigation explores Hirshfeld topological surfaces, and their voids unveiling distinct electron density distribution characteristics in OSM materials. The study also probes the impact of charge density within Hirshfeld voids on structural, elastic, optical and radiation shielding values, showing that increased O…A (A = Co, K4, Cu, Mg, Mn, Eu2) interactions align with higher charge density, potentially tuning these physical values. The fine-tuning of topological volumes, surface and the interatomic interaction via HSs distributions within crystal voids emerges as a promising avenue to optimize these materials for enhanced radiation properties. In summary, this research enhances our understanding of OSM's potential in structural, elastic, radiation shielding and optical applications, emphasizing the interplay of crystal structure, composition, and Hirshfeld topological constraints as pivotal factors shaping their crystal capabilities.

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Acknowledgements

Z. Khattari would like to thank the support from 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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Khattari, Z.Y. Structural, Elastic, Optical and Radiation Shielding Properties of Orthosilicate-based Crystals: Insights form Hirshfeld Topological Geometries. Silicon (2024). https://doi.org/10.1007/s12633-024-02904-1

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