First-principles calculations to investigate elastic, electronic, optical, and thermodynamic properties of intermetallic elements Pt3T (T = Nb, Ru, Rh, Pd, and Ag)

Abstract

Different significant properties as example structural stability, stiffness constants, hardness, machinable index, band structure, interatomic bonding, optical, as well as thermal behavior of a few transitional intermetallic elements Pt3T (T = Nb, Ru, Rh, Pd, and Ag) are accompanied by ab-initio-based DFT simulation through CASTEP code. The reliability of this work has been established through the comparison of similar research-based previous work. The structural properties show a consistent relationship with the previously investigated theoretical and experimentally evident data. Investigating through the insightful elastic parameters, mechanical stabilities for all phases have been confirmed. All intermetallic phases studied in this paper show metallic nature, as confirmed by band structure and density of state calculations. In all cases, outstanding results of high bulk and plastic deformation resistance, high hardness, high melting point, and high thermal conductivity have been observed for the Pt3Ru compound. It is found (from electronic measurements) that the unique hybridization between Pt and Ru plays a key role in obtaining the better performance of Pt3Ru compound. The high bulk modulus, Young's modulus, and hardness value revealed the strong interatomic bond formation in Pt3Ru phase as well as harder type of material than others. Apart from Pt3Ru, the compounds Pt3T (T = Nb, Rh, Pd, and Ag) contain high machinability index as they have low hardness which ensured that these phases have potential applications in industry. The high melting point temperature and other excellent properties obtained for Pt3Ru compound comprise its superiority for high-temperature sector industrial applications. On the other hand, the lower minimum thermal conductivity for Pt3Pd and Pt3Ag ensured their potential applicability as TBC materials. However, all phases exhibited exceptional reflectance properties over long range photon energy, even in the UV region, which shows the applicability of these compounds to use as solar reflector materials.