Structural relaxation in Ag-Ni nanoparticles: atomistic modeling away from equilibrium

• Published in: European physical journal. Applied physics Vol. 97; p. 16
• Main Author: Calvo, Florent
• Format: Journal Article
• Language: English
• Published: EDP Sciences 2022
• Subjects: Physics
• ISSN: 1286-0042; 1286-0050
• DOI: 10.1051/epjap/2021210246

The out-of-equilibrium structural relaxation of Ag-Ni nanoparticles containing about 1000–3000 atoms was investigated computationally by means of molecular dynamics trajectories in which the temperature is decreased gradually over hundreds of nanoseconds. At low silver concentration of 10–30%, the evolution of chemical ordering in Ni core Ag shell nanoparticles with different surface arrangements is found to proceed spontaneously and induce some rounding of the nickel core and its partial recrystallization. Fast cooling of an initially hot metal vapor mixture was also considered, and it is shown to disfavor silver aggregation at the surface. Silver impurities are also occasionally produced but remain rare events under the conditions of our simulations.