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Article Dans Une Revue Acta Materialia Année : 2021

Thermodynamic modelling of hydrogen-multicomponent alloy systems: Calculating pressure-composition-temperature diagrams

Guilherme Zepon
Bruno Hessel Silva
  • Fonction : Auteur
Walter José Botta
  • Fonction : Auteur
Yannick Champion

Résumé

The applicability of an alloy as a hydrogen storage media mostly relies on its pressurecomposition-temperature (PCT) diagram. Since the PCT diagram is compositiondependent, the vast compositional field of high entropy alloys, complex concentrated alloys or multicomponent alloys can be explored to design alloys with optimized properties for each application. In this work, we present a thermodynamic model to calculate PCT diagrams of body-centered (BCC) multicomponent alloys. The entropy of the phases is described using the ideal configurational entropy for interstitial solid solutions with site blocking effect. As a first approximation, it is assumed that the hydrogen partial molar enthalpy of a phase is constant, so the enthalpy of hydrogen mixing varies linearly with the hydrogen concentration. Moreover, the hydrogen partial enthalpy of a phase for a multicomponent alloy was approximated by a simple ideal mixture law of this quantity for the alloy's components with the same structure. Experimental data and DFT calculations were used for parametrization of the enthalpy terms of eight elements (Ti, V, Cr, Ni, Zr, Nb, Hf, and Ta), which are the components of the alloys tested in this work. Experimental PCTs of six BCC multicomponent alloys of four different systems were compared against the calculated ones and the agreement was remarkable. The model and parameters presented here can be regarded as a basis for developing powerful alloy design tools for different hydrogen storage applications.
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Dates et versions

hal-03267335 , version 1 (22-06-2021)

Identifiants

Citer

Guilherme Zepon, Bruno Hessel Silva, Claudia Zlotea, Walter José Botta, Yannick Champion. Thermodynamic modelling of hydrogen-multicomponent alloy systems: Calculating pressure-composition-temperature diagrams. Acta Materialia, 2021, 215, pp.117070. ⟨10.1016/j.actamat.2021.117070⟩. ⟨hal-03267335⟩
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