Speaker
Description
Refractory silicide–boride compounds have recently attracted significant attention as potential candidates for high-temperature structural applications beyond the operational limits of conventional Ni-based superalloys. In this study, we employ first-principles calculations to investigate the structural, electronic, mechanical, and dynamical properties of ternary intermetallic compounds, with particular focus on V₅Si₃B. Our results reveal that V₅Si₃B exhibits a negative heat of formation, confirming its thermodynamic stability and suggesting feasibility for experimental synthesis. The calculated elastic constants satisfy the Born mechanical stability criteria, indicating mechanical robustness. Notably, V₅Si₃B demonstrates a high hardness of approximately 21 GPa, highlighting its strong resistance to deformation and suitability for demanding environments. Phonon dispersion analysis confirms the absence of imaginary frequencies, establishing dynamical stability. Furthermore, the compound exhibits a minimum lattice thermal conductivity of 1.50 W m⁻¹ K⁻¹, indicative of reduced phonon-mediated heat transport, which is advantageous for thermal barrier applications. The combination of high hardness, thermodynamic and dynamical stability, and low lattice thermal conductivity positions V₅Si₃B as a promising candidate for advanced high-temperature applications, including aerospace and gas turbine components. These findings contribute to the growing body of research on refractory silicide systems and support their potential for next-generation extreme-environment materials.
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