A Computational Study of Zrtivnbx (X = Cr, Mo) High Entropy Alloy

High entropy alloys (HEAs) are a new class of materials that consist of multiple principal elements in near-equal atomic proportions, exhibiting remarkable characteristics that make them particularly attractive for hydrogen storage. This area is becoming increasingly important as the quest for sustainable and efficient energy solutions continues. However, current hydrogen storage processes and the materials being utilized present significant challenges. Key issues include limited hydrogen absorption capacity, stability under varying operational conditions, and the ability to maintain performance over time. Refractory elements are identified as potential candidates for developing effective materials for hydrogen storage. In this study, density functional theory (DFT) is used to enhance our understanding of HEAs by investigating the structural, electronic and elastic properties of the ZrTiVNbCr and ZrTiVNbMo alloys before hydrogenation. Our investigations revealed that the ZrTiVNbCr and ZrTiVNbMo alloys primarily adopt a body-centered cubic (BCC) crystal structure. These alloys also demonstrated exceptional mechanical properties, including high tensile strength and resilience, which are crucial for ensuring their durability in demanding hydrogen storage applications. Findings highlight the significant potential of refractory HEAs in transforming hydrogen storage technologies. These materials not only promise enhanced storage capabilities but also present an opportunity to develop more efficient and sustainable energy solutions that can meet the growing demands of the global energy landscape.