An in-depth look at the stability, electronic structure, mechanical properties, and thermodynamics characteristic of Ir3TM (TM: Sc, Ti, V) compounds

Abstract

In this paper, the structural, mechanical, electronic, and thermodynamic properties of Ir3TM (TM = Sc, Ti, and V) intermetallic compounds in the cubic (L12) and hexagonal (D019 and D024) phases are presented. The outcomes of the simulation rely on density functional theory (DFT) within the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) based on the full-potential linearized augmented plane wave (FP-LAPW) approach. The existing study was performed on the L12 cubic phase. in addition to hexagonal D024 and D019 phases, which may be relative but differ in the way that the atomic layers are stacked. The calculated total, cohesive energy, and heat formation suggest that the Ir3Sc compound can be stable in the D024 phase because of an overlap between the L12 and D024 phases with a total energy difference of around 0.026 eV/atom. Ir3Ti and Ir3V are more stable in L12 and D019, respectively. From elastic constants calculations, it reveals that the studied compounds are mechanically stable and harder in the cubic phase than hexagonal phase. However, Ir3Sc has the lowest hardness due to its relative ductility. Inversely, Ir3V has the maximum hardness with a lack of ductility. It was observed that these compounds have an elastic anisotropy based on the three-dimensional Young's modulus surface, and Ir3Sc has the strongest anisotropy, while Ir3V has the weakest in the L12 phase. The total density of state (TDOS) calculations shows that Ir3Ti and Ir3V are stable in the L12 and D019 phases, respectively, except for the Ir3Sc compound which might undergo a martensitic transition. Also, the pseudogap for Ir3V moves quite close to the Fermi level, indicating that the covalent bonding in this compound is sharper than the other compounds. Moreover, via the quasi-harmonic Debye model within the Gibbs computational code, thermodynamic properties are calculated and analyzed with temperature and pressure.