Transition metal-ruthenium alloys are promising candidates for ultra-high-temperature structural applications. However, the mechanical and electronic characteristics of these alloys are not well understood in the literature. This study uses first-principles density functional theory calculations to explore the structural, electronic, mechanical, and phonon properties
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Transition metal-ruthenium alloys are promising candidates for ultra-high-temperature structural applications. However, the mechanical and electronic characteristics of these alloys are not well understood in the literature. This study uses first-principles density functional theory calculations to explore the structural, electronic, mechanical, and phonon properties of X
3Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) binary alloys in the tP16 crystallographic phase. We find that Mn
3Ru, Sc
3Ru, Ti
3Ru, V
3Ru, and Zn
3Ru have negative heats of formation and hence are thermodynamically stable. Mechanical analysis (C
ij) indicates that all tP16-X
3Ru alloys are mechanically stable except, Fe
3Ru and Cr
3Ru. Moreover, these compounds exhibit ductility and possess high melting temperatures. Furthermore, phonon dispersion curves indicate that Cr
3Ru, Co
3Ru, Ni
3Ru, and Cu
3Ru are dynamically stable, while the electronic density of states reveals all the X
3Ru alloys are metallic, with a significant overlap between the valence and conduction bands at the Fermi energy. These findings offer insights into the novel properties of the tP16 X
3Ru intermetallic alloys for the exploration of high-temperature structural applications.
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