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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

SUBMITTER: Hasan S 

PROVIDER: S-EPMC11748199 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature