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Configurational density of states and melting of simple solids

Author

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

Abstract

We analyze the behavior of the microcanonical and canonical caloric curves for a piecewise model of the configurational density of states of simple solids in the context of melting from the superheated state, as realized numerically in the Z-method via atomistic molecular dynamics. A first-order phase transition with metastable regions is reproduced by the model, being therefore useful to describe aspects of the melting transition. Within this model, transcendental equations connecting the superheating limit, the melting point, and the specific heat of each phase are presented and numerically solved. Our results suggest that the essential elements of the microcanonical Z curves can be extracted from simple modeling of the configurational density of states.

Suggested Citation

  • Davis, Sergio & Loyola, Claudia & Peralta, Joaquín, 2023. "Configurational density of states and melting of simple solids," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 629(C).
    • Handle: RePEc:eee:phsmap:v:629:y:2023:i:c:s0378437123007537
    DOI: 10.1016/j.physa.2023.129198
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    References listed on IDEAS

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    1. 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).
    2. Dunkel, Jörn & Hilbert, Stefan, 2006. "Phase transitions in small systems: Microcanonical vs. canonical ensembles," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 370(2), pages 390-406.
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