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Article Dans Une Revue Calphad Année : 2021

CALPHAD modeling of the glass transition for a pure substance, coupling thermodynamics and relaxation kinetics

Résumé

A coupled thermodynamic/kinetic CALPHAD type modeling of the glass transition for a glass forming unary substance is proposed. In this quantitative modeling, the vibrational contributions to the thermodynamic functions of the crystal and liquid/glass phases are classically modeled using weighed sums of Einstein functions while the configurational contributions to the liquid/glass phase functions are described using a single internal variable within the frame of the ideal two-state model. The freezing kinetics of this internal variable on cooling is calculated with an Adam-Gibbs logarithmic relaxation law. The model is applied to the boron oxide B2O3 and, after a numerical optimization of the parameters, is shown to well represent the hysteresis loop of the heat capacity detected by DSC in the glass transition range during cooling/reheating cycles at various rates. The model also allows to calculate the fictive temperature and residual or zero-point entropy of the glass.

Domaines

Matériaux
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Dates et versions

hal-03117313 , version 1 (21-01-2021)

Identifiants

Citer

P. Benigni. CALPHAD modeling of the glass transition for a pure substance, coupling thermodynamics and relaxation kinetics. Calphad, 2021, 72, pp.102238. ⟨10.1016/j.calphad.2020.102238⟩. ⟨hal-03117313⟩
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