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

Abstract

Abstract We present the structural, elastic, electronic, magnetic, and phonon properties of D0c X3Ru (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 Sc3Ru, Ti3Ru, V3Ru, Mn3Ru, and Zn3Ru are negative, signifying their thermodynamic stability. Meanwhile, we find that Sc3Ru, V3Ru, Mn3Ru, Co3Ru, Ni3Ru, Cu3Ru and Zn3Ru alloys are mechanically stable. The electronic properties indicate a metallic nature in all the X3Ru alloys due to valence-conduction band overlap at the Fermi energy. Additionally, the phonon dispersion curves suggest that Cr3Ru, Fe3Ru, Ni3Ru, Cu3Ru, and Zn3Ru are dynamically stable. These results provide a comprehensive overview of the stability, electronic, and mechanical properties of D0c Zn3Ru structures, suggesting their suitability for engineering novel alloys in high-temperature structural applications.