Self-assembly of three-shell nanostructures in initially homogeneous binary metallic nanoparticles: hybrid molecular dynamics/ Monter-Carlo simulations

V Samsonov and A Lutsay and D Zhigunov and V Puytov and A Romanov, PHYSICA B-CONDENSED MATTER, 718, 417898 (2025).

DOI: 10.1016/j.physb.2025.417898

Employing the LAMMPS software and molecular dynamics simulations, we reproduced the sequential processes of melting, quenching, and annealing Ag-Cu, Ag-Ni, and Pt-Pd nanoparticles with the initially homogeneous distribution of components. We have found that in Ag-Cu and Ag-Ni NPs consisting of several hundreds of atoms, i.e., in systems with a strong trend to the phase separation, the Ag@Cu@Ag and Ag@Ni@Ag structures selfassembled without additional optimization At the same time, in bigger Pt-Pd NPs containing from 4400 to 6000 atoms (patterns of systems with a tendency to mixing components) the self-assembly of the Pd@Pt@Pd structures was revealed after employing a molecular dynamics/Monter- Carlo (force/energy) optimization only. In the course of this optimization, the potential term into the specific (per atom) internal energy of Pt2500Pd2500 nanoparticles diminished by 0.013 eV, and this energy gain may be considered as the driving force of their transformation into the three-shell Pd@Pt@Pd structures.

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