Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements

Hui Sun (ORCID 0009-0000-3667-2165), Chuangye Wang, Shun-Li Shang (ORCID 0000-0002-6524-8897), Allison M. Beese (ORCID 0000-0002-7022-3387), Ji-Cheng Zhao (ORCID 0000-0002-4426-1080), Zi-Kui Liu (ORCID 0000-0003-3346-3696)

Acta Materialia 268 119747 (2024) · Elsevier BV

DOI: 10.1016/j.actamat.2024.119747

Data: JSON record · id doi:10.1016/j.actamat.2024.119747 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 40 released values
• assessment behind a TDB file: FeNb-24Sun.tdb (Fe–Nb)
• discovery lead (found by Crossref assessment discovery, not read): rank 258, score 115; systems named in title: Fe–Nb–Ni

Systems

Fe–Nb, Fe–Nb–Ni

Evidence in ORCHID

40 values read from this paper (38 accepted), from 1 tables and 2 text passages.

ESPEI datasets derived: 15 (derived/invariant-brackets/FE-NB/FeNb-24Sun.zpf-00.json …).

Phase-registry phases citing it: phase:fe-nb:bcc-a2, phase:fe-nb:c14-laves, phase:fe-nb:d85-mu, phase:fe-nb:fcc-a1, phase:fe-nb:hcp-a3, phase:fe-nb:liquid

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 17 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (3)

• Experimental Investigation and Thermodynamic Optimization of the Co–Fe–Nb System (2025) [crossref_reference_list]
• Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel (2025) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]

References (Crossref, publisher-deposited) (36)

• A reassessment of the calculated Ni-Nb phase diagram (1996) [crossref_reference_list]
• A revision of the Fe-Ni phase diagram at low temperatures (<400 °C) (1996) [crossref_reference_list]
• The Fe−Nb (Iron-Niobium) system (1986) [crossref_reference_list]
• Thermodynamic assessment of the Fe-Nb-Ti-C-N system (2001) [crossref_reference_list]
• Key Experiments and Thermodynamic Description of the Co-Nb-Ni System (2020) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Phase Equilibria in the Fe-Nb System (2011) [crossref_reference_list]
• Thermodynamic Assessment of the Fe-Al-Nb System with Updated Fe-Nb Description (2017) [crossref_reference_list]
• Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) (2013) [crossref_reference_list]
• The equilibrium diagram of the system niobium-nickel (1966) [crossref_reference_list]
• Determination of thermodynamic stability of the Fe2Ta intermetallic phase by non-stationary e.m.f. measurements on solid galvanic chains (1970) [crossref_reference_list]
• Thermodynamics of formation of Y-Fe alloys (1984) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• A thermodynamic calculation of the Ni-Nb phase diagram (1992) [crossref_reference_list]
• Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations (2004) [crossref_reference_list]
• Assessment of the niobium–nickel system (2004) [crossref_reference_list]
• Refinement of the thermodynamic modeling of the Nb–Ni system (2006) [crossref_reference_list]
• Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system (2012) [crossref_reference_list]
• Thermodynamic description of the Fe–Mn–Nb–C system (2012) [crossref_reference_list]
• Experimental determination and thermodynamic evaluation of low-temperature phase equilibria in the Fe–Ni binary system (2019) [crossref_reference_list]
• Thermodynamic reassessment of Fe–Nb–V system (2023) [crossref_reference_list]
• Critical evaluation of the Fe–Ni, Fe–Ti and Fe–Ni–Ti alloy systems (2006) [crossref_reference_list]
• The standard enthalpies of formation of some intermetallic compounds of transition metals by high temperature direct synthesis calorimetry (2006) [crossref_reference_list]
• Experimental determination of the thermodynamic properties of the Laves phases in the Cr–Fe–Nb system (2016) [crossref_reference_list]
• Thermodynamic assessment of the Fe-Nb system (2000) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (2015) [crossref_reference_list]
• The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design (2020) [crossref_reference_list]
• Commentary: The Materials Project: A materials genome approach to accelerating materials innovation (2013) [crossref_reference_list]
• Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]
• Short-Range Order and the Nucleation of Long-Range Order in Ni-Rich Nickel-Niobium Alloys (1971) [crossref_reference_list]
• A Thermodynamic Evaluation of the Fe-Nb-C System / Eine Thermodynamische Auswertung des Systems Fe-Nb-C (1990) [crossref_reference_list]
• On the Existence of the Fe₂Nb₃ Phase in the Fe-Nb System / Zur Existenz der Phase Fe₂Nb₃ im System Fe-Nb (1991) [crossref_reference_list]
• The Iron-Niobium Phase Diagram (1993) [crossref_reference_list]
• Phase Equilibria among γ-Fe/Fe2Nb(TCP)/Ni3Nb(GCP) Phases in Fe-Ni-Nb Ternary System at Elevated Temperatures (2011) [crossref_reference_list]

Cites (values carry this citation) (4)

• The Iron-Niobium Phase Diagram (1993) — 7 values [orchid_extraction]
• Thermodynamic reassessment of Fe–Nb–V system (2023) — 6 values [orchid_extraction]
• On the Existence of the Fe₂Nb₃ Phase in the Fe-Nb System / Zur Existenz der Phase Fe₂Nb₃ im System Fe-Nb (1991) — 2 values [orchid_extraction]
• The Fe−Nb (Iron-Niobium) system (1986) — 1 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:FeNb-24Sun.tdb [orchid_literature_model_link]
• tdb:FeNb-24Sun.tdb [sgte_tdb_header]

Reassesses (cites an earlier assessment of the same system) (7)

• Thermodynamic assessment of the Fe-Nb-Ti-C-N system (2001) [citation+same-system]
• Thermodynamic Assessment of the Fe-Al-Nb System with Updated Fe-Nb Description (2017) [citation+same-system]
• Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system (2012) [citation+same-system]
• Thermodynamic description of the Fe–Mn–Nb–C system (2012) [citation+same-system]
• Thermodynamic reassessment of Fe–Nb–V system (2023) [citation+same-system]
• Thermodynamic assessment of the Fe-Nb system (2000) [citation+same-system]
• A Thermodynamic Evaluation of the Fe-Nb-C System / Eine Thermodynamische Auswertung des Systems Fe-Nb-C (1990) [citation+same-system]

Data papers used (4)

• The Iron-Niobium Phase Diagram (1993) — 7 values [orchid_extraction]
• Thermodynamic reassessment of Fe–Nb–V system (2023) — 6 values [orchid_extraction]
• On the Existence of the Fe₂Nb₃ Phase in the Fe-Nb System / Zur Existenz der Phase Fe₂Nb₃ im System Fe-Nb (1991) — 2 values [orchid_extraction]
• The Fe−Nb (Iron-Niobium) system (1986) — 1 values [orchid_extraction]