Developing new materials to be applied in extreme environments is an opportunity and a challenge for the future. High entropy alloys are new materials that seem promising approaches to work in nuclear fusion reactors. In this work, FeTaTiVW high entropy alloys were developed and characterized with Molecular Dynamic and Hybrid Molecular Dynamic Monte Carlo simulations. The simulation results show that phase separation originates a lower potential energy per atom and a high level of segregation compared to those of a uniform solid solution. Moreover, the experimental diffractogram of the milled powder shows the formation of a body-centred cubic-type structure and the presence of TiO₂. In addition, the microstructure of the consolidated material evidenced three phases: W-rich, Ti-rich, and a phase with all the elements. This phase separation observed in the microstructure agrees with the Hybrid Molecular Dynamic Monte Carlo simulation. Moreover, the consolidated material’s thermal conductivity and specific heat are almost constant from 25 °C to 1000 °C, and linear expansion increases with increasing temperature. On the other hand, specific heat and thermal expansion values are in between CuCrZr and W values (materials chosen for the reactor walls). The FeTaTiVW high entropy alloy evidences a ductile behaviour at 1000 °C. Therefore, the promising thermal properties of this system can be attributed to the multiple phases and systems with different compositions of the same elements, which is exciting for future developments.

CrNbTaVW_x with (x = 1 and 1.7) high entropy alloys have been devised for thermal barriers between the plasma-facing tungsten tiles and the copper-based heat sink in the first wall of fusion nuclear reactors. These novel materials were prepared by ball milling and consolidated by Upgrade Field Assisted Sintering Technology at 1873 K under an applied pressure of 90 MPa for 10 min. In this work, the structural and mechanical properties of these materials were evaluated. Consolidated samples presented a major phase with a bcc-type structure with lattice parameter value of 0.316 nm for CrNbTaVW and CrNbTaVW_1.7 compositions. Moreover, observation of the microstructures evidences also two minor phases: Ta-Nb-Cr and Ta-V rich (in which carbon is detected). Despite the similarity in the structural properties of these two alloys, their mechanical properties are distinct. The flexural stress for the sample with higher amount of W (CrNbTaVW_1.7) is higher by 50% in the 298–873 K range, with an increased strain to fracture, which can be associated with reduced brittleness caused by the additional W incorporation.

The search for advanced materials has been growing, and high entropy alloys (HEAs) are emerging as promising candidates for application in the fusion domain. This work investigates the effect of Cr on the FeTaTiW medium entropy alloy to form (CrFeTaTi)₇₀W₃₀ high entropy alloy, comparing the experimental production and characterization with the simulation (molecular dynamics and hybrid molecular dynamics-Monte Carlo) of the phases formed. The alloys were produced by mechanical alloying and sintered by spark plasma sintering. Both simulations have shown that a body-centered cubic structure is formed for both compositions. Monte Carlo simulation provides a more precise prediction of microstructural formation and element segregation. Microstructural examination of the consolidated material revealed the presence of a W-rich phase and a Ti–rich phase, consistent with the phase separation observed in the MC simulations. Moreover, X-ray diffraction analysis of the milled powder for FeTaTiW and (CrFeTaTi)₇₀W₃₀ confirmed the formation of a bcc (body-centered cubic)-type structure with a low fraction of intermetallic phases. Mechanical testing showed ductile behavior at 1000 °C where (CrFeTaTi)₇₀W₃₀ showed a stress magnitude almost double that of FeTaTiW. Additionally, the thermal diffusivity between 20 and 1000 °C of both alloys increases as the temperature rises. (CrFeTaTi)₇₀W₃₀ exhibits an increase from 3 to 5 mm²/s, while FeTaTiW increases from 4 to 9 mm²/s. Still, both system’s thermal diffusivity values are lower than those of CuCrZr and pure tungsten. Despite this, the study underscores the promising attributes of HEAs and highlights areas for further optimization to enhance its suitability for extreme conditions.