Thermodynamic assessment of the Fe-Te system. Part II: Thermodynamic modeling
Source abstract
Abstract
Abstract 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 e , 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).
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Research context
OpenAlex topics: Nuclear Materials and Properties · High Temperature Alloys and Creep · Thermodynamic and Structural Properties of Metals and Alloys
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References (48)
Show source-provided references
1. Thermodynamic properties of iron-tellurium alloys in the solid state
2. High-temperature mass-spectrometric studies of Te(s) and FeTe0.9(s)10.1016/0022-3115(85)90320-4 ↗
3. Vaporization thermodynamics of (iron+tellurium): a high-temperature mass-spectrometric study10.1016/0021-9614(88)90099-7 ↗
4. Thermodynamics of iron telluride (Fe0.540Te0.460)10.1016/0021-9614(88)90182-6 ↗
5. Study of the vaporization behaviour of iron monotelluride10.1016/0925-8388(92)90502-Z ↗
6. Thermodynamic properties of iron-tellurium alloys10.1007/BF00909872 ↗
7. Heats of formation of some telluride crystals
8. Standard molar enthalpies of formation at the temperature 298.15 K of iron telluride (FeTe0.9) and of nickel telluride (Ni0.595Te0.405)10.1016/0021-9614(90)90178-S ↗
9. Enthalpy of formation and structure of non-stoichiometric iron telluride
10. Heat capacities and thermodynamic properties of the iron tellurides Fe1.11Te and FeTe2 from 5 to 350 K10.1063/1.1730040 ↗
11. Spezifische Wärmen von FeTe und FeTe2 von Raumtemperatur bis 900 K10.1007/BF00910264 ↗
12. Specific heat studies on pristine and oxygenated iron tellurides10.1016/j.ssc.2011.06.003 ↗
13. Enthalpies of infinitely dilute solutions of transition metals in liquid tellurium10.1016/0021-9614(75)90281-5 ↗
14. The NBS tables of chemical thermodynamic properties
15. Thermal stability of selenides and tellurides of iron and nickel
16. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
17. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
18. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
19. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium10.1103/PhysRevB.49.14251 ↗
20. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
21. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
22. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
23. Erratum: generalized gradient approximation made simple10.1103/PhysRevLett.78.1396 ↗
24. Beiss · 2003 · 5.1
25. SpringerMaterials · 1998
26. The compound energy formalism10.1016/S0925-8388(00)01481-X ↗
27. Lukas · 2007
28. Magnetic-crystallographic phase diagram of the superconducting parent compound Fe1+xTe10.1103/PhysRevB.84.064403 ↗
29. The crystal structure of Fe.28Ni.28Te.4410.3891/acta.chem.scand.27-0079 ↗
30. Transition metal-chalcogen systems, V.: the iron-tellurium phase diagram10.1007/BF00909870 ↗
31. Thermodynamic modelling of the general NiAs-type structure: a study of first principle energies of formation for binary Ni-containing B8 compounds
32. A two-sublattice model for molten solutions with different tendency for ionization10.1007/BF02815307 ↗
33. Thermo-Calc and DICTRA, Computational tools for materials science10.1016/S0364-5916(02)00037-8 ↗
34. Review of heat capacity data for tellurium10.1016/0364-5916(95)00036-E ↗
35. Thermosuite10.1016/S0364-5916(02)00033-0 ↗
36. IVTANTHERMO for windows - database on thermodynamic properties and related software10.1016/S0364-5916(99)00023-1 ↗
37. SGTE data for pure elements10.1016/0364-5916(91)90030-N ↗
38. The magnetic properties and phase diagram of iron tellurium system10.1143/JPSJ.10.837 ↗
39. Thermodynamic and phase diagram studies on metal-tellurium systems employing knudsen effusion mass spectrometry10.1002/(SICI)1097-0231(199604)10:6<691::AID-RCM519>3.0.CO;2-9 ↗
40. Phase and structural relations in the system iron tellurium10.3891/acta.chem.scand.08-1927 ↗
41. Compounds with the marcasite type crystal structure V. The crystal structure of FeS2, FeTe2 and CoTe210.3891/acta.chem.scand.24-1925 ↗
42. A neutron diffraction study of magnetic ordering in iron telluride10.3891/acta.chem.scand.17-2593 ↗
43. On the 57Fe Mössbauer spectra of FeTe and Fe2Te310.1088/0022-3719/12/5/016 ↗
44. The Fe-Te (Iron-Tellurium) system10.1007/BF02843316 ↗
45. A high temperature iron telluride with rhobohedral structure10.3891/acta.chem.scand.28a-0361 ↗
46. Mills · 1974
47. Thermochemistry of transition metal tellurides of interest in nuclear technology10.1016/0022-3115(93)90163-S ↗
48. Fe1.2Te-MnTe phase relationships in the presence of excess iron10.1007/BF02656351 ↗