Molecular dynamics study of the size limit of the transition of silver nanoclusters with an initial amorphous substructure into FCC phase
D.A. Ryzhkova, S.L. Gafner, Yu..Ya.. Gafner, A.A. Cherepovskaya
KatanovKhakas State University
DOI: 10.26456/pcascnn/2022.14.490
Original article
Abstract: Silver nanoclusters with diameter of 3,0 to 7,0 nm were studied by the molecular dynamics method using the tight binding potential TB-SMA (second moment approximation of tight-binding potential). A search was made for the stability limits of structural modifications of these nanoclusters for determination of the size limit of the thermally induced structural transition from the initial amorphous morphology to the fcc phase. The new data were compared with the results of previous studies for Ag nanoparticles up to 2,0 nm in size with initial fcc and amorphous structures. It is shown that the studied nanoclusters can be conditionally divided into three categories. The first one (N < 100 atoms) is characterized by partial preservation of the original morphology. For the second one (d < 4,0 nm), there is competition between the icosahedral and decahedral structures. And for the thirds (d > 4,0 nm), the mixed fcc/hcp phase predominates. In this case, the size limit of the transition from the initial amorphous morphology to the structure characteristic for the bulk matter is a diameter of about 7,0 nm.
Keywords: nanoclusters, silver, computer simulation, structure, tight binding, phase transitions, structural stability
- Daria A. Ryzhkova – postgraduate student, Assistant of the Department of Mathematics, Physics and Information Technology, KatanovKhakas State University
- Svetlana L. Gafner – Dr. Sc., Docent, Professor of the Department of Mathematics, Physics and Information Technology, KatanovKhakas State University
- Yury Ya.. Gafner – Dr. Sc., Professor, Chief of the Department of Mathematics, Physics and Information Technology, KatanovKhakas State University
- Arina A. Cherepovskaya – student of the Department of Mathematics, Physics and Information Technology, N.F., KatanovKhakas State University
Reference:
Ryzhkova, D.A. Molecular dynamics study of the size limit of the transition of silver nanoclusters with an initial amorphous substructure into FCC phase / D.A. Ryzhkova, S.L. Gafner, Yu..Ya.. Gafner, A.A. Cherepovskaya // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 490-498. DOI: 10.26456/pcascnn/2022.14.490. (In Russian).
Full article (in Russian): download PDF file
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