Phase Stability, Structural Properties, Electronegativity, Mechanical Properties, and Neutron and Gamma-Ray Attenuation Properties of Cantor High Entropy Alloys for Advanced Nuclear Applications

High Entropy Alloys (HEAs) hold considerable potential for sophisticated nuclear applications, offering a vast spectrum of compositional tuning to enhance mechanical properties at high temperatures, as well as to increase resistance to radiation and corrosion. This study explores the suitability of Cantor HEAs, specifically the CoCrFeMnNi matrix enriched with elements such as Zr, Nb, Mo, Hf, Ta, and W, for nuclear applications. These elements were selected for their high atomic numbers and neutron capture cross-sections, vital for enhancing gamma-ray and neutron shielding properties. Utilizing advanced computational and theoretical methods, the elastic modulus of these alloys was theoretically estimated while their radiation attenuation capabilities were evaluated through different Monte Carlo simulation codes. CoCrFeMnNiW demonstrated the highest elastic modulus (340.9 GPa), indicating significant mechanical robustness. The addition of W resulted in superior gamma-ray attenuation, with the lowest gamma-ray transmission factors and highest neutron shielding effectiveness among the studied alloys. The calculated mass attenuation coefficients and effective removal cross-sections values demonstrate the potential of these HEAs to provide effective radiation shielding. Our results showed a clear correlation between the elastic modulus and radiation attenuation properties, suggesting that mechanical stiffness does not compromise shielding capabilities. The comprehensive analysis of thermodynamic and structural parameters, including entropy of mixing, mixing enthalpy, and Valence Electron Concentration (VEC), provided essential insights into phase stability and microstructural characteristics. It can be concluded that CoCrFeMnNiW and its related Cantor HEAs as promising materials for advancing nuclear technology, offering a new horizon for safer and more efficient nuclear systems.