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March 6, 20260 citationsOpen Access

CrFeVWX (X = Ta or Ti) High-Entropy Alloy: A Theoretical and Experimental Comparative Investigation on Phase Stability

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RMRicardo MartinsVVVasco ValadaresJPJoris Proost

Key Points

  • This research aims to investigate the phase stability of CrFeTaVW and CrFeTiVW high-entropy alloys as interlayer materials.
  • Conducted Monte Carlo and Molecular Dynamics simulations to predict structural stability.
  • Prepared high-entropy alloys through planetary ball milling and consolidated using spark plasma sintering.
  • Analyzed the alloys using X-ray diffraction, scanning electron microscopy, and thermal diffusivity measurements.
  • Both alloys exhibited a bcc-type structure as confirmed by experimental analysis.
  • CrFeTaVW shows lower chemical segregation in Monte Carlo simulations compared to Molecular Dynamics.
  • Thermal diffusivity for both alloys ranges from 3.5 to 7 mm2/s, aligning with expectations for high-entropy alloys.

Abstract

Materials capable of withstanding extreme environments open promising opportunities for nuclear fusion reactors. In this study, equiatomic CrFeTaVW and CrFeTiVW high-entropy alloys are investigated as interlayer materials between W and CuCrZr. Monte Carlo and Molecular Dynamics simulations predicted a bcc-type structure for both systems. Additionally, the Monte Carlo simulation predicts lower potential energy and a more stable structure for both systems than Molecular Dynamics. For CrFeTaVW, the chemical segregation values are lower in MC than in the MD simulation, whereas for CrFeTiVW, the opposite trend is observed, with MC indicating stronger segregation values. After simulation, the high-entropy alloys were prepared by planetary ball milling, consolidated by spark plasma sintering, and analyzed using X-ray diffraction, scanning electron microscopy, and thermal diffusivity. The experimental results for the milled powders confirmed the formation of a bcc structure in both alloys. The consolidated material revealed a bcc-type structure and an Fe2Ta Laves phase for the CrFeTaVW HEA, while the CrFeTiVW HEA exhibits two different bcc-type structures. The values of CrFeTaVW and CrFeTiVW thermal diffusivity are between 3.5 and 7 mm2/s, which is consistent with the expected values for high-entropy alloys. Overall, the findings indicate that these HEAs have promising properties that can be used in extreme environments.

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Cite This Study

Martins et al. (2026) studied this question.

synapsesocial.com/papers/69aa705a531e4c4a9ff5a091https://doi.org/10.3390/ma19050987
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