Comparative atomistic simulation of structure and structural transformations in Ni–Ag and Ni–Cu nanoalloys

The structure and structural transformations of binary Ni–Ag and Ni–Cu nanoparticles with a size of 3.2 nm were studied. The molecular dynamics method was used as a method for simulation the thermally induced effect. It was shown that the surface segregation of Ag and Cu atoms, respectively, is characteristic of binary Ni–Ag and Ni–Cu nanoparticles. Based on the analysis of caloric curves of the potential part of the specific internal energy and the energy spectrum of binary Ni–Ag and Ni–Cu nanoparticles, the features of the segregation behavior of Ag and Cu atoms were revealed. Similarities and differences in the processes of structure formation under thermally induced effects corresponding to heating and cooling are described.