{"title":"Structural, optical, and radiation shielding properties of cyclosilicates crystals: Hirshfeld topological geometries","authors":"S. Al-Omari, F. Afaneh, Z. Y. Khattari","doi":"10.1111/jace.20007","DOIUrl":null,"url":null,"abstract":"<p>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(SiO<sub>3</sub>)<sub>3</sub> 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 Å<sup>3</sup> and 388.91 and 1326.97 Å<sup>2</sup>, reveals distinct electron density distribution characteristics in CM materials. The study probes the impact of HTSs on structural (113 < V<sub>m </sub>< 686 cm<sup>3</sup>/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.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":null,"pages":null},"PeriodicalIF":3.5000,"publicationDate":"2024-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the American Ceramic Society","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1111/jace.20007","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
引用次数: 0
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 < Vm < 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.
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.