Funct. Mater. 2024; 31 (2): 225-231.
Monte Carlo modeling of atomic clusters in mesoscopic range
1 Institute for Single Crystals, NAS Ukraine, 60 Nauky Ave., Kharkov, 61001, Ukraine
2V. N. Karazin Kharkiv National University, 4 Svobody Sq., Kharkov, 61022, Ukraine
A modification of the Monte Carlo method for atomic clusters in mesoscopic range is proposed thattakes into account the peculiarities of phase transitions in atomic clusters. The method was demonstrated as upplied to argon clusters of 2744 atoms in a broad temperature range. Thermodynamics fiunctions were calculated and equilibrium phase state found for these temperatures. It was shown that phase transition between solid and liquid states of an argon cluster of such size occurs abruptly at a temperature of about 75 K (for a macroscopic body the melting point is 84 K). The liquid and solid states practically do not coexist, in contrast to clusters of significantly smaller sizes where the phase transition is blurred. It wath shown that for the clusters of such size, melting begins from the outer shells of the cluster and in the liquid state, fluctuations of atoms increase as they approach the surface.
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