Speaker
Description
Refractory high entropy alloys (RHEAs) have emerged as promising candidates for the development of more effective hydrogen storage materials. This area is becoming increasingly important as the quest for sustainable and efficient energy solutions continues. However, no commercially available hydrogen storage material or system currently meets all the stringent ultimate Department of Energy requirements. In this study, molecular dynamics simulations are employed to examine the effect of temperature on the structural, thermodynamic, and thermal properties of the ZrTiVNbCr alloy. The results indicated that the Gibbs free energy of mixing decreases with increasing temperature, thereby enhancing the stability of the alloy. The analysis of heat capacity and lattice expansion revealed that electron excitation in the ZrTiVNbCr alloy occurs at very low temperatures. Additionally, the alloy demonstrated high thermal stability, which is essential for long-term hydrogen storage applications. These findings demonstrate the potential for refractory HEAs to advance hydrogen storage technologies.
Keywords: Lattice expansion, Gibbs free energy, Density functional theory
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |