LAUSR

Abstract First-principles calculations have been carried out to investigate the structural, electronic, phonon and thermodynamic properties of RuX (X = Sc and Ti) intermetallic compounds within the framework of density functional theory. The ground state properties such as lattice parameter (a0), bulk modulus (B) and pressure derivative of bulk modulus (B′) have been determined and found in accordance to the available experimental and theoretical results. The electronic investigation presents metallic character for these compounds. The electron localization function confirms the dominant ionic bonding between Ru and X. The ductility of these compounds is predicted due to zero frequency gap between optic and acoustic branches of phonon dispersion curves. The phonon dispersions and phonon density of states indicate the stability of these compounds in B2-type (CsCl) crystal structure at 0 GPa and 20 GPa. Further we have for the first time, predicted the variation of various thermodynamic parameters including Debye temperature, Gruneisen parameter and thermal expansion for these compounds in the temperature range of (0–2000 K) at different values of pressure (0–100 GPa).