https://doi.org/10.1051/epjap/2021210246
Regular Article
Structural relaxation in Ag-Ni nanoparticles: atomistic modeling away from equilibrium★
Univ. Grenoble-Alpes, CNRS,
LiPhy
38000, Grenoble
* e-mail: florent.calvo@ujf-grenoble.fr
Received:
26
October
2021
Received in final form:
7
December
2021
Accepted:
8
December
2021
Published online: 10 March 2022
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 NicoreAgshell 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.
Supplementary material is available in electronic form at https://www.epjap.org/10.1051/epjap/2021210246
© F. Calvo, published by EDP Sciences, 2022
This is an Open Access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
