Thermodynamic assessment of the Fe-Te system. Part II: Thermodynamic modeling

• Published in: Journal of alloys and compounds 2018-10, Vol.767, p.883-893
• Main Authors: Arvhult, C.-M., Guéneau, C., Gossé, S., Selleby, M.
• Format: Article
• Language: English
• Subjects: Body centered cubic lattice; Cladding; Computer simulation; Corrosion; Energy of formation; Face centered cubic lattice; Fast nuclear reactors; Free energy; Heat of formation; Interstitial alloys; Nuclear Experiment; Nuclear fuels; Nuclear reactor materials; Nuclear reactors; Nuclear Theory; Phase diagrams; Phase transitions; Physics; Stainless steel; Tellurium; Thermochemistry; Thermodynamic modeling; Thermodynamic models; Thermodynamics
• ISSN: 0925-8388; 1873-4669; 1873-4669
• DOI: 10.1016/j.jallcom.2018.07.051

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 β, β', δ, δ' and ε, 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). •Thermodynamic description of the Fe-Te system is presented via the CALPHAD method.•DFT calculations at 0 K estimate formation energies and lattice stabilities.•Ionic liquid model represents liquid ordering.•Delta and delta’ phases of NiAs structure family described with miscibility gap.