First-principles calculations to investigate elastic, electronic, optical and thermodynamic properties of Pt3X (X = Ti, Cu)

Abstract

The several physical features including structural, mechanical, electronic, optical and thermal properties of Pt3Ti and Pt3Cu have investigated here hypothetically for the first time. The possible results of Pt3Ti and Pt3Cu have been compared to other pt-based compounds for reliability of this work. The DFT simulation depends on ab-initio manner through CASTEP regulation is utilized for all of the investigation. The structural properties of these materials are in better agreement with the test data already available. The calculated elastic constants demonstrate mechanical stability for all the compounds. The computed Poisson's as well as Pugh's ratios demonstrate the behavior of ductility of these phases, with Pt3Cu is being far more ductile over Pt3Ti. The large Young’s modulus and hardness value of Pt3Ti ensured that Pt3Ti is harder material than Pt3Cu. The high machinability index of Pt3Cu ensured that this phase has high damage-tolerant capability and useful application in industry. The anisotropic factor and universal index of anisotropy ensure the elastic nature of anisotropic for all of these phases. The study of density of states (both TDOS and PDOS) as well as electronic band structures evidences the metallic behavior for these materials. The optical features of compounds Pt3Ti and Pt3Cu have also been investigated through CASTEP code for the first time and recommended that these phases have huge application in solar cell to reduce extra solar heat. The calculated Debye and melting temperature ensured that Pt3Ti is more thermally conductive and can be used in high temperature structural materials. The very low minimum thermal conductivity ensured that Pt3Cu can be used as a better Thermal Barrier Coating (TBC) material than Pt3Ti.

Keywords

• Pt3Ti and Pt3Cu phases
• Electronic features
• Mechanical behaviour
• Optical natures to Photon
• Thermal Features