Thermodynamic Assessment of the Fe-Te System. Part II Thermodynamic modelling

C.-M. Arvhult (1) , C. Guéneau (2, 3) , S. Gossé (3, 2) , . Selleby M (1)

1 KTH - Royal Institute of Technology [Stockholm]
2 SCCME - Service de la Corrosion et du Comportement des Matériaux dans leur Environnement
3 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)

A thermodynamic description of the Fe-Te system modeled via the Calphad method is proposed, based on data published in a preceding publication $Part\ I:\ Experimental\ study$, and that available in literature. End-member formation energies for the phases $\beta$; $\beta'$; $\delta$, $\delta'$ and $\epsilon$; as well as lattice stabilities of FCC and BCC tellurium, have been evaluated via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsistencies are discussed. The thermodynamic description is then used to evaluate Gibbs energy of formation for selected Fe-Te compounds of interest for the modeling of internal corrosion of stainless steel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).

Keywords: thermodynamic modeling; interstitial alloys; nuclear reactor materials; thermochemistry; phase diagrams; phase transitions

Domains: Physics [physics]; Nuclear Experiment [nucl-ex]; Physics [physics]; Nuclear Theory [nucl-th]

C.-M. Arvhult, C. Guéneau, S. Gossé, . Selleby M. Thermodynamic Assessment of the Fe-Te System. Part II Thermodynamic modelling. Journal of Alloys and Compounds, 2018, 767, pp.883-893. ⟨10.1016/j.jallcom.2018.07.051⟩. ⟨cea-02339843⟩