Prediction and Analysis of Crystal Structure, Mechanical Properties, High-Temperature Performance and Electronic Characteristics of Zirconium-Doped Platinum-Gold Alloys: First-Principles Calculations
Year: 2025
Type: article
Abstract: Platinum-gold alloys have attracted attention as promising candidates for next-generation platinum channels due to their cost-effectiveness and enhanced performance on glass substrates. The addition of trace amounts of zirconium is expected to improve chemical stability and tune key properties such as strength and conductivity. To examine the influence of zirconium concentration, density functional theory (DFT) was used to study the structural, thermal and electronic properties of Pt-5Au- x Zr alloys with zirconium contents ranging from 0.0 wt% to 5.0 wt%. The results show that zirconium addition effectively improves the stability of Pt-5Au- x Zr crystals. Regarding mechanical properties, the toughness of Pt-5Au- x Zr alloys initially increases and then decreases with added zirconium, while hardness exhibits an opposite trend. Notably, at 2.0 wt% zirconium, the Pugh’s ratio peaks at 5.197 GPa and hardness reaches its lowest value of 2.215 GPa. Regarding high-temperature performance, Pt-5Au-2.0Zr exhibits excellent stability. At 1600 K, its thermal expansion coefficient is measured to be 3.60 × 10 −5 K −1 . Density of states (DOS) analysis confirms that zirconium incorporation modifies the electronic states near the Fermi level: at moderate contents, electronic delocalisation lowers the dislocation slip barrier, while excessive contents induce partial localisation, strengthening rigidity but reducing ductility. Consequently, Pt-5Au-2.0Zr achieves an optimal balance of toughness and high-temperature stability. This study provides a comprehensive analysis of different zirconium contents on the performance of Pt-5Au alloys, delivering important theoretical guidance for their potential engineering applications.
Authors: Yonghao Fu, Xi Meng, Zhentao Yuan, Lu Li, Xiao Wang, Haijun Wu
Language: English
Subfield: General Materials Science
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4415732241