Castep calculations L12 Pt3Cu and L12 Cu3Pt

<p dir="ltr">The study was conducted on first-principle DFT calculations to study the effect of alloying elements, Cr, Al and Zn on L12 binary phase to form L1₂ Pt₃Cu₁₋ₓMₓ ternary alloys. Modeling was conducted using CASTEP. The decline in the platinum-based catalytic converter market is expected to have a significant negative impact on the entire platinum industry, particularly in South Africa, the world’s leading producer. This challenge has prompted the search for new niche applications of platinum, capitalizing on its unique properties. In this context, the effect of alloying on the phase stability and elastic properties of the ordered Pt₃Cu phase was investigated using density functional theory (DFT)-based first-principles calculations. Aluminium, zinc, and chromium were selected as substitutional alloying elements on the Cu site to form L1₂ Pt₃Cu₁₋ₓMₓ ternary alloys. The study contributes to the broader goal of developing cost-effective, efficient, and durable fuel cell technologies that can replace conventional energy sources and mitigate environmental concerns associated with fossil fuels.</p><p dir="ltr"><br></p>