Thermodynamic study of binary phase diagram iron-selenium
Source abstract
Abstract
The binary phase diagram of the Fe-Se system was modelled by the thermodynamic CALPHAD approach for the first time. The thermodynamic description of this system was mainly based on the available experimental isobaric molar heat capacity of the Fe1.042Se (β) phase in the temperature range of 25–777 °C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe1.042Se (β), Fe7Se8, Fe3Se4, FeSe (δ) and FeSe2 phases at 25 °C were also implemented into the phase diagram modelling. Magnetic properties of the Fe3Se4 (γ) phase were theoretically calculated by ab initio methods and implemented in the assessment.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Metallurgical Processes and Thermodynamics · Intermetallics and Advanced Alloy Properties · Advanced materials and composites
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. Saunders · 1998
2. Lukas · 2007
3. Ferromagnetic semiconductors10.1088/0268-1242/17/4/310 ↗
4. Iron disulfide for solar energy conversion10.1016/0927-0248(93)90095-K ↗
5. A high-efficiency solution-deposited thin-film photovoltaic device10.1002/adma.200800555 ↗
6. Synthetic mechanism studies of iron selenides: an emerging class of materials for electrocatalysis10.3390/catal11060681 ↗
7. Growth of FeSe on general substrates by metal-organic chemical vapor deposition and the application in magnet tunnel junction devices10.1016/j.tsf.2007.11.012 ↗
8. The Fe-Se (iron-selenium) system10.1007/BF02649932 ↗
9. 1986 · vol. 2 · 1106
10. Phase studies on the iron–selenium system10.1139/v68-200 ↗
11. Transition metal-chalcogen systems, VII.: the iron-selenium phase diagram10.1007/BF00910963 ↗
12. Thermodynamic properties of iron-selenium alloys10.1007/BF00910964 ↗
13. Decomposition pressures and standard enthalpy of formation for the iron selenides FeSe, Fe7Se8, Fe3Se4 and FeSe210.3891/acta.chem.scand.26-3757 ↗
14. Chemical thermodynamics of selenium
15. Investigation on solid solubility and magnetism of the non-stoichiometric compound Fe3Se410.1017/S0885715612001030 ↗
16. X-ray, investigation of the crystal structures of pyrrhotite, breithauptite, pentlandite, millerite, and related compounds
17. X-ray investigation of the system iron-selenium
18. Structural study of iron selenides FeSex. Ordered arrangement of defects of Fe atoms10.1143/JPSJ.11.930 ↗
19. Structure of iron selenide 3C-Fe7Se810.1107/S0567740879005926 ↗
20. The superstructures of iron selenide Fe7Se810.1143/JPSJ.16.1162 ↗
21. Diselenides and ditellurides of iron, cobalt, and nickel10.1002/zaac.19382390203 ↗
22. Heat Fe1,04Se, Fe7Se8, and Fe3Se4 from 298 to 1050 K10.3891/acta.chem.scand.22-1219 ↗
23. Mössbauer on the Fe-Se system10.1002/pssa.2210320231 ↗
24. Phase diagram and order-disorder transition of vacancies in the Cr-Se and Fe-Se systems10.1016/0025-5408(90)90070-I ↗
25. The variation of superstructure in iron selenide Fe7Se810.1143/JPSJ.14.112 ↗
26. The magnetic properties of iron selenide single crystals10.1143/JPSJ.12.929 ↗
27. The superstructures of iron selenide Fe7Se810.1143/JPSJ.16.1162 ↗
28. The Fe-Se system
29. The FeSe system. Mössbauer spectra and electrical conductivity of Fe1,04Se10.1016/0022-4596(76)90216-4 ↗
30. High-temperature reaction calorimeter. Enthalpy of formation of iron selenides and nickel selenides at 1050 K10.3891/acta.chem.scand.26-2085 ↗
31. Recherches thermiquessur les séléniures
32. The thermochemistry of the chemical substances10.1021/ed013p549.1 ↗
33. Selected values of chemical thermodynamic properties
34. Metallurgical thermochemistry10.1021/ed029p264.3 ↗
35. Modelling of phase diagrams and thermodynamic properties using CALPHAD method – development of thermodynamic databases10.1016/j.commatsci.2012.02.003 ↗
36. SGTE data for pure elements10.1016/0364-5916(91)90030-N ↗
37. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
38. Efficient iterative schemes for ab initio total energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
39. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
40. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
41. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
42. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
43. Magnetic structure of Fe3Se410.3891/acta.chem.scand.24-2435 ↗
44. Friák, M., Quantum-mechanical DFT computational details on Fe3Se4 structure [cit. 2024-11-08] Available at: https://nomad-lab.eu/prod/v1/gui/user/uploads/upload/id/LLRmYirrRKK5KfOAijm63A.
45. NOMAD: a distributed web-based platform for managing materials science research data10.21105/joss.05388 ↗
46. The NOMAD laboratory: from data sharing to artificial intelligence
47. NOMAD: the FAIR Concept for big-data-driven materials science10.1557/mrs.2018.208 ↗
48. FAIR data enabling new horizons for materials research10.1038/s41586-022-04501-x ↗
49. First-principles study of the electronic, magnetic and optical properties of Fe3Se4 in its monoclinic phase
50. Investigation on solid solubility and magnetism of the non-stoichiometric compound Fe3Se410.1017/S0885715612001030 ↗
51. COMPUTHERM LLC, PANDAT Software 2024, Middleton 1996 [cit. 2021-11-16]. Available at: https://computherm.com/products.
52. The antiferromagnetic and ferrimagnetic properties of iron selenides with NiAs-type structure10.1007/BF00913006 ↗