Size Matters: Unraveling the Nanoscale World of Actinide-Based High Entropy Alloys through Ab Initio Methods

Abstract

Ab initio computational studies of size-dependent Actinide-based High Entropy Alloys (HEAs) nanomaterials (AHEANMs) have emerged as a powerful tool to unravel the fundamental properties and behaviors of these complex systems. AHEAs have demonstrated remarkable mechanical, thermal, and radiation-resistant characteristics making them promising candidates for advanced technological applications. In this context, the size-dependent properties like cohesive energy, melting temperature, Debye temperature, Gibbs free energy of mixing, Heat of mixing, entropy of mixing, etc., have been studied.