Thermodynamic Properties of Ar39 Cluster

Physics

Scientific paper

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Phase Transitions In Clusters, Thermal Properties Of Crystalline Solids

Scientific paper

The solid-liquid phase transitions of Ar39 cluster was simulated by the microcanonical Molecular Dynamics (MD) and microcanonical Parallel Tempering (PT) Monte Carlo methods using Lennard-Jones potential, and thermodynamic quantities were calculated. All thermodynamic quantities (configurational entropy, thermodynamic temperature, microcanonical heat capacity, potential energy distribution) were evaluated by using multiple histogram method. The same results were found in both simulation methods. The thermodynamic properties of microcanonical results indicate that the caloric curve has S-dent and the negative heat capacity has negative values at the solid-liquid phase transition region. At the same time by using microcanonical results melting temperature, latent heat and entropy change upon melting values were reported and compared with the values reported in the literature and the values calculated from the thermodynamic relations offered for bulk matter and, consistent values were found.

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