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Microcanonical potential energy fluctuations and configurational density of states for nanoscale systems

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  • Montecinos, Alejandra
  • Loyola, Claudia
  • Peralta, Joaquín
  • Davis, Sergio

Abstract

In this work, we study the distribution of potential energies for the embedded atom model (EAM), commonly associated with monoatomic metals, in nanoscopic systems of the order of tens of particles. Classical molecular dynamics simulations in the microcanonical ensemble, both in solid and liquid phases, were used to produce samples of potential energy at different total energies. We characterize the shape of these fluctuations of potential energy and, in this context, we propose a model for the configurational density of states (CDOS) capable of describing the melting phase transition of a nanoscopic system. Our results show the shape of the fluctuations outside and within the range of the solid–liquid phase transition, and demonstrate the accuracy of the CDOS model for EAM systems.

Suggested Citation

  • Montecinos, Alejandra & Loyola, Claudia & Peralta, Joaquín & Davis, Sergio, 2021. "Microcanonical potential energy fluctuations and configurational density of states for nanoscale systems," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 562(C).
    • Handle: RePEc:eee:phsmap:v:562:y:2021:i:c:s0378437120306750
    DOI: 10.1016/j.physa.2020.125279
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    References listed on IDEAS

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    1. Moreno, Felipe & Davis, Sergio & Loyola, Claudia & Peralta, Joaquín, 2018. "Ordered metastable states in the Potts model and their connection with the superheated solid state," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 509(C), pages 361-368.
    2. Frenkel, Daan, 1999. "Entropy-driven phase transitions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 263(1), pages 26-38.
    3. Gross, D.H.E., 2006. "Negative heat-capacity at phase-separations in microcanonical thermostatistics of macroscopic systems with either short or long-range interactions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 365(1), pages 138-141.
    4. Ispolatov, I & Cohen, E.G.D, 2001. "On first-order phase transitions in microcanonical and canonical non-extensive systems," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 295(3), pages 475-487.
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