Intermetallic M Pt3 (M = Ti, Zr, Hf): Elastic, electronic, optical and thermal properties

Abstract

In this study, the structural and unexplored elastic, electronic, optical and thermal properties of Pt-based alloys MPt3 (M = Ti, Hf) and only optical and thermal properties of ZrPt3 are subjected to investigation using the method of the first principles. The results of pressure dependence of mechanical and thermal properties are discussed. The electronic band structures and density of state data show metallic conductivity for all the compounds. The main contribution at Fermi level comes from Ti 3d and Zr 4d (for TiPt3 and ZrPt[Formula: see text] and Pt 5d (for HfPt[Formula: see text] orbitals. The materials’ optical reflectivity values, relatively high in the IR-visible-UV regions, range from [Formula: see text]62% to 72% in the visible region which show better performance values in comparison to those of some representative materials PtAl2, AuAl2 and GdX3 (X = In, Sn, Tl, Pb). The unexplored thermal behaviors are also investigated via quasi-harmonic Debye model at T = 0 and P = 0 as well as at elevated temperatures and pressures. In addition, when used as bonding materials, studied intermetallics with moderately high thermal expansion coefficients can match other substrates. This coupled with the estimated thermal conductivities (k[Formula: see text]) compared to several other species indicate that the intermetallics can be used in applications, such as thermal barrier coatings (TBC). This study has thus indicated possible alternative candidates for high-temperature applications which would initiate further research and development on the intermetallics under study.