Structure of quaternary Ni-Cu-Fe-Co nanoalloys under thermally induced effect: atomistic simulation
A.Yu.. Kolosov, K.G. Savina, D.N. Sokolov, N.I. Nepsha, N.A. Shorokov, D.A. Kravchenko, R.E. Grigoryev, N.Yu.. Sdobnyakov
Tver State University
DOI: 10.26456/pcascnn/2025.17.674
Original article
Abstract: A comprehensive study of equiatomic four-component Ni-Cu-Fe-Co nanoparticles of 5 nm in size was conducted. Simulations were performed using molecular dynamics simulations and the tight-binding potential. This nanosystem was found to be highly stable: crystallization occurred in all cases with the formation of a predominantly local FCC structure alternating with a local hcp structure. At cooling rates above 0,5 K/ps, the proportion of the local FCC structure decreased by 5% due to an increase in local HCP surroundings and the appearance of local inclusions of a BCC environment. The volume fraction of the BCC lattice did not exceed 2%. The nanosystems under study are shown to be prone to the formation of hierarchical, labyrinthine structures with pronounced copper segregation on the surface. Thus, it was established that equiatomic quaternary Ni-Cu-Fe-Co nanoparticles are characterized by the formation of a copper shell with inclusions of cobalt and iron.
Keywords: molecular dynamics, LAMMPS, MDSym, tight-binding potential, quaternary nanoparticles, segregation, nickel, copper, cobalt, iron, local density
- Andrei Yu.. Kolosov – Ph. D., Researcher, General Physics Department, Tver State University
- Kseniya G. Savina – 3rd year postgraduate student, General Physics Department, Tver State University
- Denis N. Sokolov – Ph. D., Researcher, General Physics Department, Tver State University
- Nikita I. Nepsha – Researcher, General Physics Department, Tver State University
- Nikita A. Shorokov – 4th year student, General Physics Department, Tver State University
- Daria A. Kravchenko – 2nd year postgraduate student, General Physics Department, Tver State University
- Roman E. Grigoryev – 4th year postgraduate student, General Physics Department, Tver State University
- Nickolay Yu.. Sdobnyakov – Dr. Sc., Docent, Professor, General Physics Department, Tver State University
For citation:
Kolosov A.Yu.., Savina K.G., Sokolov D.N., Nepsha N.I., Shorokov N.A., Kravchenko D.A., Grigoryev R.E., Sdobnyakov N.Yu.. Struktura chetyrekhkomponentnykh nanosplavov Ni-Cu-Fe-Co pri termoindutsirovannom vozdejstvii: atomisticheskoe modelirovanie [Structure of quaternary Ni-Cu-Fe-Co nanoalloys under thermally induced effect: atomistic simulation], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 674-686. DOI: 10.26456/pcascnn/2025.17.674. ⎘
Full article (in Russian): download PDF file
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