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

• DOI: 10.1016/j.rinp.2022.106141
• Publication Date: 2022-11-28T16:55:15Z
• Authors: Md. Atikur Rahman; Kamrunnahar Mousumi; Md. Lokman Ali; Rukaia khatun; Md. Zillur Rahman; Sayed Sahriar Hasan; Wakil Hasan; Md. Rasheduzzaman; Md. Zahid Hasan
• Keywords: CASTEP; Debye model; Ductility (Earth science); Density of states

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