Study of the physical aspects of Pt3T (T = Mn, Ni) intermetallic compounds using first principles method

Abstract

Platinum based transitional intermetallic compounds creates significant interest in the research area because of having their promising physical, optical, and electronic properties with the large scale of thermodynamic applications. The main purpose of this study is to examine the several physical properties of intermetallic compounds Pt3T (T = Mn, Ni) explored through density functional theory (DFT). The reliability of this work was made by comparing the investigated mechanical features with previously studied compounds of similar types. The calculated structural parameters have a similarity with experimental values. For the first time, we have calculated as well as presented the elastic constants, Cauchy pressure, bulk, shear, and Young's moduli. The mechanical stability of these compounds is proven by the calculation of elastic constants which meets necessary stability requirements. Metallic and ductile nature of Pt3Mn and Pt3Ni is represented by the Cauchy pressure and Pugh's ratio respectively. High machinability index of Pt3Ni ensured its low friction and huge application in industry. Band structure and DOS calculations also represented the metallic behavior of these compounds. High reflectivity in UV region refers the high conductance characteristics of Pt3T (T = Mn, Ni) in low energy regions. Very high absorption in the UV region is observed here. In the infrared region high refractive index is noticed. The dielectric constant's ε1(ω) large negative value in the real part demonstrates the Drude-like behaviors which are the metallic system's common characteristics. Very high melting temperature of Pt3T (T = Mn, Ni) ensured their probable applications in the high temperature technology. TBC nature of these phases has been ensured from their very low thermal conductivity values.