Mathematical Modeling
Vol. 3 (2019), Issue 2, pg(s) 66-69

MATHEMATICAL MODELLING OF TECHNOLOGICAL PROCESSES AND SYSTEMS

SIMULATION OF THE THERMAL STABILITY AND MELTING OF THE Ag@Pd, Au@Pd BIMETALLIC NANOPARTICLES

  • 1 Sumy State University, Sumy, Ukraine

Abstract

Within the framework of the molecular dynamics methods the simulation of the temperature stability of the metallic nanoparticles with the core-shell structure was performed and the melting temperature of the sample was determined. During the simulation of the dynamic behavior of nanoparticle the calculation of forces of interatomic interactions was carried out within the embedded atom method. To simulate the melting process the temperature of the sample was gradually increased by scaling the corresponding atomic velocities using the Berendsen thermostat. The Lindemann index was used as a numerical parameter describing changes in the structure of the nanoparticle. According to the results of the study, the temperature dependences of the Lindeman index and the average potential energy were obtained, as well as the radial distribution functions for the nanoparticles. From the simulation results, atomistic configurations of the sample were built and the dynamics of changes in its structure was investigated. Spatial distribution of the atoms on Lindeman index within the volume of the sample around melting temperature was also calculated.

Keywords

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