DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System

Ling Fan, Chen Shen, Kun Hu, Huashan Liu, Hongbin Zhang

Journal of Phase Equilibria and Diffusion 42 (3) 348-362 (2021) · Springer Science and Business Media LLC

DOI: 10.1007/s11669-021-00887-9

Data: JSON record · id doi:10.1007/s11669-021-00887-9 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 134 released values
• assessment behind a TDB file: FeY-21Fan.tdb (Fe–Y)

Systems

Fe, Y, Fe–Y

Evidence in ORCHID

134 values read from this paper (125 accepted), from 3 tables and 10 text passages.

ESPEI datasets derived: 29 (derived/invariant-brackets/FE-Y/FeY-14Kar.zpf-02.json …).

Phase-registry phases citing it: phase:fe-y:bcc-a2, phase:fe-y:fcc-a1, phase:fe-y:fe17y2, phase:fe-y:fe23y6-d8a, phase:fe-y:fe2y-c15, phase:fe-y:fe3y, phase:fe-y:hcp-a3, phase:fe-y:liquid

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 21 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (8)

• Phase Equilibria and Thermodynamic Description of the Y–B and Y–Fe–B Systems (2025) [crossref_reference_list]
• Experimental study and thermodynamic calculation of the Y–Co–Fe system (2023) [crossref_reference_list]
• Experimental investigation on phase equilibria of the Nd-Y and Nd-Y-Fe systems (2025) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Phase equilibria, phase structure and phase transition of Y-Fe-B alloys: Experimental investigation and thermodynamic calculation (2025) [crossref_reference_list]
• Experimental determination and thermodynamic assessment of the Fe-Dy-Y system (2025) [crossref_reference_list]
• Phase equilibria in the Y-B and Y-Fe-B systems (2025) [crossref_reference_list]
• Assessment of phase equilibria and thermodynamic properties in the Fe-RE (RE = rare earth metals) binary systems (2023) [crossref_reference_list]

References (Crossref, publisher-deposited) (28)

• Die spezifische Wärme von Eisen, Kobalt und Nickel im Bereich hoher Temperaturen (1965) [crossref_reference_list]
• Critical Systematic Evaluation and Thermodynamic Optimization of the Fe-RE System: RE = Gd, Tb, Dy, Ho, Er, Tm, Lu, and Y (2017) [crossref_reference_list]
• New Thermodynamic Assessment of the Fe-Y System (2017) [crossref_reference_list]
• Lattice spacings in thorium - yttrium alloys (1960) [crossref_reference_list]
• The crystal structures of the rare-earth compounds of the form R2Ni17, R2Co17 and R2Fe17 (1966) [crossref_reference_list]
• Crystal structure and magnetic properties of YFe2xAl2−2x compounds (1975) [crossref_reference_list]
• Hydrogen absorption of rare-earth (3d) transition intermetallic compounds (1976) [crossref_reference_list]
• On the heat of formation of solid alloys. II (1976) [crossref_reference_list]
• Thermodynamics of formation of Y-Fe alloys (1984) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations (2004) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Yb-Ni binary system (2017) [crossref_reference_list]
• Phase equilibria of the Zn-Ti system: Experiments, first-principles calculations and Calphad assessment (2019) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system (2010) [crossref_reference_list]
• A thermodynamic assessment of the iron–yttrium system (2014) [crossref_reference_list]
• Collapse of the magnetic moment under pressure of AFe2 (A=Y, Zr, Lu and Hf) in the cubic Laves phase (2016) [crossref_reference_list]
• Thermodynamic Description of Fe−Y and Fe−Ni−Y Systems (2013) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Thermodynamics of Fe-Rich Intermetallics along the Rare Earth Series (2007) [crossref_reference_list]
• The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (2015) [crossref_reference_list]
• Magnetization of R6Fe23 intermetallic compounds: Molecular field theory analysis (1984) [crossref_reference_list]
• Commentary: The Materials Project: A materials genome approach to accelerating materials innovation (2013) [crossref_reference_list]
• The study of magnetocaloric effect in R₂Fe₁₇(R = Y, Pr) alloys (2004) [crossref_reference_list]
• Intermetallic compounds of rare-earth and 3d transition metals (1977) [crossref_reference_list]
• The lattice expansion of iron (1955) [crossref_reference_list]
• Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
• <i>Ab initio</i>calculations of cohesive energies of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Fe</mml:mi></mml:mrow></mml:math>-based glass-forming alloys (2004) [crossref_reference_list]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]

Cites (values carry this citation) (12)

• New Thermodynamic Assessment of the Fe-Y System (2017) — 16 values [orchid_extraction]
• Critical Systematic Evaluation and Thermodynamic Optimization of the Fe-RE System: RE = Gd, Tb, Dy, Ho, Er, Tm, Lu, and Y (2017) — 7 values [orchid_extraction]
• Thermodynamics of formation of Y-Fe alloys (1984) — 4 values [orchid_extraction]
• The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (2015) — 4 values [orchid_extraction]
• Commentary: The Materials Project: A materials genome approach to accelerating materials innovation (2013) — 4 values [orchid_extraction]
• <i>Ab initio</i>calculations of cohesive energies of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Fe</mml:mi></mml:mrow></mml:math>-based glass-forming alloys (2004) — 4 values [orchid_extraction]
• Lattice spacings in thorium - yttrium alloys (1960) — 2 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system (2010) — 2 values [orchid_extraction]
• Die spezifische Wärme von Eisen, Kobalt und Nickel im Bereich hoher Temperaturen (1965) — 1 values [orchid_extraction]
• Hydrogen absorption of rare-earth (3d) transition intermetallic compounds (1976) — 1 values [orchid_extraction]
• Collapse of the magnetic moment under pressure of AFe2 (A=Y, Zr, Lu and Hf) in the cubic Laves phase (2016) — 1 values [orchid_extraction]
• The lattice expansion of iron (1955) — 1 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:FeY-21Fan.tdb [orchid_literature_model_link]
• tdb:FeY-21Fan.tdb [sgte_tdb_header]

Reassesses (cites an earlier assessment of the same system) (2)

• New Thermodynamic Assessment of the Fe-Y System (2017) [citation+same-system]
• A thermodynamic assessment of the iron–yttrium system (2014) [citation+same-system]

Data papers used (12)

• New Thermodynamic Assessment of the Fe-Y System (2017) — 16 values [orchid_extraction]
• Critical Systematic Evaluation and Thermodynamic Optimization of the Fe-RE System: RE = Gd, Tb, Dy, Ho, Er, Tm, Lu, and Y (2017) — 7 values [orchid_extraction]
• Thermodynamics of formation of Y-Fe alloys (1984) — 4 values [orchid_extraction]
• The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (2015) — 4 values [orchid_extraction]
• Commentary: The Materials Project: A materials genome approach to accelerating materials innovation (2013) — 4 values [orchid_extraction]
• <i>Ab initio</i>calculations of cohesive energies of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Fe</mml:mi></mml:mrow></mml:math>-based glass-forming alloys (2004) — 4 values [orchid_extraction]
• Lattice spacings in thorium - yttrium alloys (1960) — 2 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system (2010) — 2 values [orchid_extraction]
• Die spezifische Wärme von Eisen, Kobalt und Nickel im Bereich hoher Temperaturen (1965) — 1 values [orchid_extraction]
• Hydrogen absorption of rare-earth (3d) transition intermetallic compounds (1976) — 1 values [orchid_extraction]
• Collapse of the magnetic moment under pressure of AFe2 (A=Y, Zr, Lu and Hf) in the cubic Laves phase (2016) — 1 values [orchid_extraction]
• The lattice expansion of iron (1955) — 1 values [orchid_extraction]