Abstract
The advancement of effective and sustainable hydrogen storage technology is essential for the hydrogen economy. High-entropy alloys (HEAs) have emerged as attractive materials owing to their unique structural characteristics, thermal stability, and customisable hydrogen absorption/desorption kinetics. This paper employs a computational methodology to build HEA-based metal hydrides, employing advanced programs such as HEAPS, Thermo-Calc, and Model MH to optimise alloy composition and microstructure. We examine the interaction between body-centred cubic (BCC) alloys and Laves-phase intermetallics to improve hydrogen storage capacity, phase stability, and performance using a computational approach. Our research offers significant insights into the importance of valence electron concentration (VEC), phase engineering, and thermodynamic modelling in the design of HEAs. These computational improvements facilitate the creation of next-generation hydrogen storage materials, which have substantial implications for fuel cell applications, especially in the transportation and renewable energy sectors. Keywords: hydrogen storage, high-entropy alloys, metal hydrides, computational modelling, fuel cell applications, clean energy. Introduction High entropy alloys (HEAs) have gained significant attention in hydrogen storage due to their unique ability to efficiently absorb and desorb hydrogen under ambient conditions. Unlike conventional materials, HEAs consists of five or more principal elements in nearly equal proportions, forming complex crystal structures such as body-centred cubic (BCC), face-centered cubic (FCC), and hexagonal close-packed (HCP) phases [1,2]. This structural complexity enhances their stability and mechanical properties, making them attractive candidates for hydrogen storage applications. Their high thermal stability and resistance to phase transformations further ensure long-term performance during hydrogen absorption and desorption cycles [3,4].