First-principles study of stability and electronic properties of B2 X–Ru alloys for high-temperature structural applications

Abstract

We use first-principles density functional theory calculations to study the properties of X–Ru alloys (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) in the B2 crystallographic phase for high-temperature structural applications. Specifically, we study their structural, mechanical, phonon and electronic properties and assess their applicability in high-temperature environments. All the X–Ru alloys show good mechanical stability with Sc–Ru, Ti–Ru, V–Ru, and Mn–Ru being highly ductile and relatively hard. Furthermore, these specific alloys have negative heat of formation, indicating that they are thermodynamically stable, and hence making experimental synthesis plausible. Phonon dispersion analysis of these alloys also shows dynamic stability. Their band structures and density of states reveal a metallic nature with dominant covalent bonds. These results make Sc–Ru, Ti–Ru, V–Ru, and Mn–Ru alloys suitable candidates for next-generation high-temperature structural applications.