Features of structural transformations in Cu-Fe-Ni alloy nanoparticles

The article presents a study of the structural and thermodynamic properties of nanoparticles (NPs) of the ternary Cu-Fe-Ni alloy synthesized by the solution combustion method (SCS). The authors also simulated the processes of NP structure formation using molecular dynamics methods with various multiparticle potentials for their verification with the experiment. The main attention is paid to the analysis of the structural composition and distribution of atoms in the nanoparticles. Experimental studies, including X-ray diffraction and electron microscopy, confirmed the homogeneity of the obtained nanocomposites and the presence of a face-centered cubic lattice in them. The simulation results showed that one of the EAM potentials with a content of 66 % fcc structure in the NPs demonstrates the greatest agreement with the experimental data. It was also found that the choice of potential, the size of the NPs and the cooling rate are critically important for accurate prediction of the structural characteristics of the nanoparticles. For example, by reducing the heating and cooling rates, it is possible to decrease the melting temperature from 1320 K to 1300 K and increase the crystallization temperature from 900 K to 930 K. Thus, the results of the work make a significant contribution to understanding the mechanisms of structure formation in ternary nanoalloys and emphasize the importance of the correct choice of potential for simulation. • CuFeNi NPs were synthesized using the solution combustion method (SCS). • Zhou potential accurately predicted 66 % fcc structure in the NPs. • Cooling rates impact the melting (1300 K) and crystallization (930 K) temperatures. • XRD, SEM, and TEM confirmed the homogeneity of CuFeNi nanocomposites. • The study emphasizes the importance of potential selection in nanoparticle modeling.