Comparative molecular dynamics simulation of coalescence and sintering in Au-Au and Si-Si systems
D.V. Chertkov, V.V. Puitov, I.V. Talyzin, V.M. Samsonov
Tver State University
DOI: 10.26456/pcascnn/2025.17.522
Original article
Abstract: Comparative molecular dynamics modeling of coalescence and sintering of Au nanoparticles containing each 1000 atoms and Si nanoparticles also containing 1000 atoms was performed using the LAMMPS program. Interatomic interaction in the Au1000-Au1000 system was reproduced using the embedded atom method, and in the Si1000-Si1000 system – using the Stillinger-Weber potential. During the simulation of the Au1000-Au1000 system, the temperature was uniformly increased from 200 K to 1500 K, and, during the simulation of the Si1000-Si1000 system, from 300 K to 2200 K. Until the melting temperature of nanoparticles of the selected size was reached (900 K for Au nanoparticles and 1450 K for Si nanoparticles, respectively), the evolution scenarios for these systems corresponded to the isothermal low-temperature sintering, and upon reaching the melting temperature, to coalescence of nanodroplets. The temperature and kinetic dependences of the following quantitative characteristics of the coalescence and sintering processes were found and analyzed: the potential part of the specific internal energy, the degree of sintering (shrinkage coefficient), the radii of gyration of both the system of two nanoparticles and the atomic subsystems corresponding to atoms of individual nanoparticles. It has been established that despite significant differences in the chemical bonding nature in the Au1000-Au1000 and Si1000-Si1000 systems (metallic and covalent bonds, respectively), sintering of Au and Si nanoparticles is characterized by the same patterns.
Keywords: molecular dynamics, Stillinger-Weber potential, Au and Si nanoparticles, sintering, coalescence
- Dmitry V. Chertkov – 1st year graduate student, General Physics Department, Tver State University
- Vladimir V. Puitov – Laboratory Assistant, Management of Scientific Research, Tver State University
- Igor V. Talyzin – Ph. D., Researcher, Management of Scientific Research, Tver State University
- Vladimir M. Samsonov – Dr. Sc., Full Professor, General Physics Department, Tver State University
For citation:
Chertkov D.V., Puitov V.V., Talyzin I.V., Samsonov V.M. Sravnitelnoe molekulyarno-dinamicheskoe modelirovanie koalestsentsii i spekaniya v sistemakh Au-Au i Si-Si [Comparative molecular dynamics simulation of coalescence and sintering in Au-Au and Si-Si systems], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 522-536. DOI: 10.26456/pcascnn/2025.17.522. ⎘
Full article (in Russian): download PDF file
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