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Thermodynamics of freezing and melting

Author

Listed:
  • Ulf R. Pedersen

    (Glass and Time, IMFUFA, Roskilde University)

  • Lorenzo Costigliola

    (Glass and Time, IMFUFA, Roskilde University)

  • Nicholas P. Bailey

    (Glass and Time, IMFUFA, Roskilde University)

  • Thomas B. Schrøder

    (Glass and Time, IMFUFA, Roskilde University)

  • Jeppe C. Dyre

    (Glass and Time, IMFUFA, Roskilde University)

Abstract

Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature–pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio), and the liquid’s diffusion constant and viscosity. The framework developed, which applies for the sizable class of systems characterized by hidden scale invariance, is validated by computer simulations of the standard 12-6 Lennard-Jones system.

Suggested Citation

  • Ulf R. Pedersen & Lorenzo Costigliola & Nicholas P. Bailey & Thomas B. Schrøder & Jeppe C. Dyre, 2016. "Thermodynamics of freezing and melting," Nature Communications, Nature, vol. 7(1), pages 1-9, November.
    • Handle: RePEc:nat:natcom:v:7:y:2016:i:1:d:10.1038_ncomms12386
    DOI: 10.1038/ncomms12386
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