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The performance of reinforced refractory high-entropy alloys (RHEAs) depends on the stability of the interface between the alloy and the reinforcement. In this study, Density Functional Theory (DFT) using the CASTEP module in Materials Studio was used to investigate the interface between NbMoTaW and titanium diboride (TiB₂), emphasizing the strong bonding that ensures durability. Interface models were constructed and fully optimized to study structural stability. The calculated interface and binding energies indicate that the NbMoTaW-TiB₂ interface is stable, with strong bonding. The structure shows good matching between the alloy and TiB₂, with only small distortions after relaxation.
Interface models were constructed and fully optimized to study structural stability. The calculated interface and binding energies indicate that the NbMoTaW–TiB₂ interface is stable, with strong bonding. The structure shows good matching between the alloy and TiB₂, with only small distortions after relaxation.
Electronic structure analysis, including the density of states (DOS), reveals interaction between TiB₂ and the metal atoms in the alloy. Charge density results indicate charge transfer across the interface, confirming strong bonding and a stable interface. The results show that TiB₂ forms a stable interface with NbMoTaW, thereby improving the composite's strength and stability. This makes TiB₂-reinforced RHEAs promising for hydrogen transport and energy applications.
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