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Updated: Jul 4, 2026

Determining the Mechanical Strength of Ultra-Fine-Grained Metals
Published on: November 22, 2021
First-principles prediction of yield strength and hardness in body-centered cubic refractory-based medium, high, and
Sahib Hasan1,2, Puja Adhikari1, Khagendra Baral1
1Department of Physics and Astronomy, University of Missouri-Kansas City Kansas City MO 64110 USA.
Abstract:
Refractory-based high-entropy alloys (RHEAs) are compelling materials for super-high-temperature (1500-2000 K) applications, such as jet-engines, gas turbines, and nuclear powerplants. However, only a small portion of their vast compositional design space has been explored, while many potentially interesting RHEAs remain to be discovered. In this work, a large region of 9-refractory elements: Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W design space is computationally explored to identify 18 RHEAs with simultaneously high yield strength and body-centered cubic (BCC) solid solution stability. We provide a comprehensive analysis of the impact of elemental variations on yield strength, lattice distortion, and thermodynamic properties within 18 RHEAs. We show that these specific elemental variations in composition lead to significant changes in the calculated properties, such as a significant large yield strength of 2693.618 MPa for the alloy Ti114V114Cr171Zr57Nb114Mo171Hf57Ta113W113, thereby guiding the experimental efforts. This alloy with significantly high yield strength is revealed for the first time in this work. Our findings reveal significant insights into how these elemental variations in composition contribute to the unique high yield strength of the 18 RHEAs at room and high temperatures, potentially opening new avenues for the design of these materials across various industrial sectors.
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