Thermodynamics of freezing and melting

Ulf R. Pedersen (), Lorenzo Costigliola, Nicholas P. Bailey, Thomas B. Schrøder and Jeppe C. Dyre
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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

Nature Communications, 2016, vol. 7, issue 1, 1-9

Abstract: 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.

Date: 2016
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:7:y:2016:i:1:d:10.1038_ncomms12386

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DOI: 10.1038/ncomms12386

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