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Description
Refractory high-entropy alloys (RHEAs) are strong, stable materials useful for hydrogen energy applications. In this study, the interface between RHEAs and carbon nanotubes (CNTs) was investigated using Density Functional Theory (DFT) calculations. The calculations were performed in Materials Studio using the CASTEP module, with the GGA-PBE functional. Interface models were constructed by placing CNTs on the surface of selected RHEA materials. The structures were then fully optimized to obtain stable configurations. Both perfect CNTs and defective CNTs were considered to understand how defects affect the interface.
Several important properties were calculated using Materials Studio. These include total energy, interface energy, and binding energy, which were used to assess the interface's stability. The results show that the RHEA–CNT interface is stable, with strong bonding between the alloy and the CNTs.
The electronic structure was also analyzed using the density of states (DOS). The results indicate an interaction between the alloy atoms and the CNTs. Charge density analysis shows that there is charge transfer across the interface, confirming the presence of strong bonding. It was also observed that defects in CNTs can alter bond strength and slightly affect interface stability. Overall, the study shows that CNTs form stable interfaces with RHEAs and can improve their properties. These findings are important for designing better materials for hydrogen transport and energy applications.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |