Temperature and Composition Dependent Structural Evolution of AgPd Bimetallic Nanoparticle: Phase Diagram of (AgPd)₁₅₁ Nanoparticle

We study the structural evolution of a 151 atom Ag–Pd bimetallic nanoparticle with composition and temperature. The solid-to-liquid transition region was investigated using molecular dynamics simulations with an improved collision method, and the solid-state structure of the nanoparticle was explored with a combination of molecular dynamics and density functional theory. Results show that an fcc-to-icosahedron transformation occurs at high temperature in all composition range and that a composition of nanoparticles concerns the atomic distribution of the (AgPd)₁₅₁ nanoparticle. As a result, we constructed a phase diagram of the (AgPd)₁₅₁ nanoparticle. Our phase diagram offers guidance on the application of Ag–Pd nanoparticles.