The Hirshfeld topological surfaces, volumes, and their voids charge density interplay on radiation shielding properties: A case study of carbide-based ceramics

Transition metal carbides (TMCs) are explored for their potential as radiation shielding materials, with a focus on their γ-ray attenuation properties. These high-density materials, including WC, TaC, HfC, NbC, and VC, are evaluated across an energy range of 0.015–15.0 MeV. Notably, at low incoming photon energy (0.0150 MeV), these TMCs exhibit mass attenuation coefficients (MAC) (TMC, MAC (g/cm2)): (WC, 130.417), (TaC, 125.730), (HfC, 120.873), (NbC, 23.751), and (VC, 32.377) and effective atomic numbers (Zeff) from 22.69 to 73.68. These values surpass those of silicon dioxide (SiO2), highlighting the superior γ-ray attenuation capabilities of TMCs. TMCs exhibit a distinct trend in MAC values, with tungsten carbide (WC) consistently demonstrating the highest MAC values, making it the most efficient γ-ray attenuator. Hafnium carbide (HfC) closely follows, with tantalum carbide (TaC) exhibiting lower MAC values, while niobium carbide (NbC) and vanadium carbide (VC) display the lowest values. These differences can be attributed to variations in material composition and structure. Furthermore, the study delves into the impact of charge density within Hirshfeld voids on LAC values, revealing that as X⁴⁺ … C interactions increase due to higher charge density, LAC values rise. This fine-tuning of topological and charge density distributions within the crystal's voids offers a promising avenue to optimize these materials for enhanced radiation shielding effectiveness. Overall, this research contributes to the understanding of the potential utility of TMCs in radiation shielding applications, showcasing the interplay between crystal structure, composition, and charge distribution as key factors in determining their radiation attenuation capabilities. •The Hirshfeld void's charge density dependence of LAC is investigated.•Optimization relationship between lattice parameters and LAC.•Crystal structure modifications via Hirshfeld surfaces for improved shielding.•Role of topological Hirshfeld surfaces, volumes and their voids in shielding properties.