Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios†

Abstract

This study examines the intricate area of refractory-based high entropy alloys (RHEAs), focusing on a series of complex compositions involving nine diverse refractory elements: Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W. We investigate the phase stability, bonding interactions, electronic structures, lattice distortions, mechanical, and thermal properties of six RHEAs with varying elemental ratios using VASP and OLCAO DFT calculations. Through comprehensive analysis, we investigate the impact of elemental variations on the electronic structure, interacting bond dynamics, lattice distortion, thermodynamic, mechanical, and thermal properties within these RHEAs, providing an insight into how these specific elemental variations in composition give rise to changes in the calculated properties in ways that would guide future experimental and computational efforts. The correlation between the lattice distortion, mechanical, and thermal properties is explored in detail in this work. Our findings reveal significant insights into how these factors contribute to the unique properties of RHEAs, such as enhanced strength, ductility, and resistance to corrosion and wear. This research not only advances our understanding of the fundamental aspects of RHEAs but also opens new avenues for the design and application of these materials in various industrial sectors.