Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI

Hui Sun (ORCID 0009-0000-3667-2165), Shun-Li Shang, Rushi Gong, Brandon J. Bocklund, Allison M. Beese, Zi-Kui Liu

Calphad 82 102563 (2023) · Elsevier BV

DOI: 10.1016/j.calphad.2023.102563

Data: JSON record · id doi:10.1016/j.calphad.2023.102563 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 35 released values
• assessment behind a TDB file: NbNi-23Sun.tdb (Nb–Ni)
• discovery lead (found by Crossref assessment discovery, not read): rank 1124, score 91; systems named in title: none

Systems

Nb–Ni

Evidence in ORCHID

35 values read from this paper (35 accepted), from 3 tables and 0 text passages.

ESPEI datasets derived: 16 (derived/invariant-brackets/NB-NI/NbNi-23Sun.zpf-00.json …).

Phase-registry phases citing it: phase:nb-ni:bcc-a2, phase:nb-ni:d85-mu, phase:nb-ni:fcc-a1, phase:nb-ni:hcp-a3, phase:nb-ni:liquid, phase:nb-ni:nbni3-d0a, phase:nb-ni:nbni8

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 8 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (3)

• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Experimental study and thermodynamic assessment of the Nb–Ni–W system (2026) [crossref_reference_list]
• Efficient thermodynamic modelling with uncertainty quantification of the Ag–Cu–Co system from its sub-binary systems (2023) [crossref_reference_list]

References (Crossref, publisher-deposited) (23)

• A reassessment of the calculated Ni-Nb phase diagram (1996) [crossref_reference_list]
• Experimental investigation of the Nb-Ni phase diagram (2005) [crossref_reference_list]
• The thermodynamic reassessment of the binary Al–Cu system (2020) [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]
• 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]
• 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]
• Calphad-type assessment of the Fe–Nb–Ni ternary system (2009) [crossref_reference_list]
• The Fe–Ni system: Thermodynamic modelling assisted by atomistic calculations (2010) [crossref_reference_list]
• Thermodynamic reassessment of Nb-Ni-Ti system with order–disorder model (2015) [crossref_reference_list]
• Workshop on thermodynamic modelling of solutions and alloys (1997) [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]

Cites (values carry this citation) (3)

• Experimental investigation of the Nb-Ni phase diagram (2005) — 5 values [orchid_extraction]
• Refinement of the thermodynamic modeling of the Nb–Ni system (2006) — 5 values [orchid_extraction]
• The equilibrium diagram of the system niobium-nickel (1966) — 4 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:NbNi-23Sun.tdb [orchid_literature_model_link]
• tdb:NbNi-23Sun.tdb [sgte_tdb_header]

Reassesses (cites an earlier assessment of the same system) (4)

• A reassessment of the calculated Ni-Nb phase diagram (1996) [citation+same-system]
• Key Experiments and Thermodynamic Description of the Co-Nb-Ni System (2020) [citation+same-system]
• Assessment of the niobium–nickel system (2004) [citation+same-system]
• Refinement of the thermodynamic modeling of the Nb–Ni system (2006) [citation+same-system]

Data papers used (3)

• Experimental investigation of the Nb-Ni phase diagram (2005) — 5 values [orchid_extraction]
• Refinement of the thermodynamic modeling of the Nb–Ni system (2006) — 5 values [orchid_extraction]
• The equilibrium diagram of the system niobium-nickel (1966) — 4 values [orchid_extraction]