Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study

We present the structural, elastic, electronic, magnetic, and phonon properties of D0c X 3 Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys in their respective ground-states at zero pressure using first-principles density functional theory (DFT). The calculated heat of formation for Sc 3 Ru, Ti 3 Ru, V 3 Ru, Mn 3 Ru, and Zn 3 Ru are negative, signifying their thermodynamic stability. Meanwhile, we find that Sc 3 Ru, V 3 Ru, Mn 3 Ru, Co 3 Ru, Ni 3 Ru, Cu 3 Ru and Zn 3 Ru alloys are mechanically stable. The electronic properties indicate a metallic nature in all the X 3 Ru alloys due to valence-conduction band overlap at the Fermi energy. Additionally, the phonon dispersion curves suggest that Cr 3 Ru, Fe 3 Ru, Ni 3 Ru, Cu 3 Ru, and Zn 3 Ru are dynamically stable. These results provide a comprehensive overview of the stability, electronic, and mechanical properties of D0c Zn 3 Ru structures, suggesting their suitability for engineering novel alloys in high-temperature structural applications.