Speaker
Description
The distinctive structural, mechanical, phonon, and electronic properties of hexagonal compounds make them suitable for high‑temperature structural applications. The properties of Sc₆As₂B boride were investigated using first‑principles density functional theory (DFT) calculations. The calculated heat of formation of Sc₆As₂B boride is negative, confirming its thermodynamic stability. Furthermore, the elastic property results demonstrate mechanical stability, suggesting the possibility of experimental synthesis and a high melting temperature exceeding 1000 K. However, the phonon dispersion curve reveals dynamical instability due to the presence of imaginary phonon modes, while the electronic band structure indicates metallic behaviour arising from band overlap between the valence and conduction bands at the Fermi level. Overall, the structural, mechanical, and electronic properties highlight promising potential for high‑temperature structural applications.
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