Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag34-Cu33-Ni33)

The composition effect on the structural and thermodynamic properties of Cu–Ag–Au ternary nanoalloys: a study via molecular dynamics approach

“…When the composition value for Ag is small, Au atoms are present on the surface in a smaller amount than Ag atoms for Au-rich nanoalloys. This result of the atomic arrangement and surface segregation of the Ag atoms was observed in other nanoalloys [23,33,36], and also observed in experimental studies of binary and ternary nanoalloys based on Ag [65][66][67][68][69]. The snapshots reveal that at 500 K a solidification is already observed in the structure of the systems and at 3 K they have a major fraction of FCC and HCP.…”

“…In the same way, Au atoms tend to diffuse slightly inwards (except for a constant composition of Au 33 in figure 5(e)). However, in all three nanoalloys, it is observed that Ag atoms always move toward the surface, even when there is a constant composition of Ag 33 (see figure 5 already reported on the segregation process of Ag to the surface in other nanoalloys [23,33,41,63,64]. This phenomenon is mainly due to the lower surface energy of Ag (78.0 meV Å −3 ) compared to Au (96.8 meV Å…”

“…As far as the MD simulations are concerned, it has been found that the melting temperature and structural evolutions of Cu-Ag-Au nanoalloys (38 and 55 atoms) are related to the composition and size [20,23]. Besides, several studies of ternary nanoalloys using the MD approach have been reported recently [24]: Rh-Ag-Au [25], Pt-Ag-Au [26][27][28], Ir-Ag-Au [29], Pd-Ag-Pt [30], Fe-Ni-Cr [31,32], Ag-Cu-Ni [33], Ti-Al-V [34], Cu-Au-Pt [35], and Ag-Pt-Ni [36].…”

A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

“…The acquisition of resources for quantum simulations can be problematic for larger mNPs with more realistic diameters that are closer to applicationrelevant sizes. For simulations of such mNPs with hundreds or thousands of atoms, approximate theoretical models have been designed, based on classical interatomic potentials with parameters that were fitted either to the experimentally captured properties or to the descriptors obtained through quantum density functional theory (DFT) calculations [228][229][230][231][232][233]. It is the quality of these parameters, as assessed by their ability to estimate closely the values of targeted data, that ultimately determines the accuracy of the results obtained from molecular simulations.…”

Spontaneously Generated Stress Waves inside Nanoparticles during Rapid Heating in Molecular Dynamics Simulation

“…Metallic nanoparticles are currently one of the most promising materials for magnetic, photonics, , optoelectronics, − catalysis, − low-temperature sintered solder, , and magnetic ferrofluids , because of their high specific area compared with bulk materials. , The structural properties of metallic nanoparticles, such as size, , shape, , and crystal structure, can significantly affect their performance, which can be optimized by actively modulating the structure of nanoparticles . For example, with the help of lattice distortions and atomic reconfigurations produced by thermal processes, , one can change the surface atomic arrangement of metallic nanoparticles and possibly enhance their surface activity …”