Size-Dependent Melting Behavior of Silver Nanoparticles: A Molecular Dynamics Study

B Natalich and Y Kravchenko and O Maksakova and V Borysiuk, MICROSTRUCTURE AND PROPERTIES OF MICRO- AND NANOSCALE MATERIALS, FILMS, AND COATINGS (NAP 2019), 240, 343-352 (2020).

DOI: 10.1007/978-981-15-1742-6_33

Thermal behavior of ten silver nanoparticles (NP) with spherical shape and diameter from 4.8 to 24.5 nm has been investigated by the molecular dynamics (MD) simulations. The structural changes in nanoparticles have been studied within the temperatures from 300 to 2500 K. The melting point has been detected from the temperature dependencies of Lindemann index and potential energy, which were calculated during the simulation process in the chosen temperature range. Obtained data show that melting of the Ag nanoparticles has occurred at temperatures of about 1000 K for the smallest NP shifting to higher values with the growth of NP size. The investigations reveal that the thermal degradation of the crystal structure of the spherical nanoparticles begins with the surface atoms and propagates to the center.

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