Third-Generation CALPHAD Modeling of Elemental Nb and Zr and Partial Re-Assessment of Their Binary Phase Diagram

Gabriele Traversari (ORCID 0000-0003-1024-1345), Mariano Casu (ORCID 0009-0008-6144-8905), Roberto Orrù (ORCID 0000-0003-3090-7757), Alberto Cincotti, Alessandro Concas (ORCID 0000-0003-4034-656X), Giacomo Cao, Antonio Mario Locci (ORCID 0000-0002-4410-8545)

Materials 17 (23) 5978 (2024) · MDPI AG

DOI: 10.3390/ma17235978

Data: JSON record · id doi:10.3390/ma17235978 · metadata: crossref

Roles in ORCHID

• discovery lead (found by Crossref assessment discovery, not read): rank 1145, score 90; systems named in title: none

Availability

Read by ORCHID: no. Open-access licence (Crossref license field): https://creativecommons.org/licenses/by/4.0/ (vor). Crossref is-referenced-by count: 6 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (1)

• Application of Third-Generation CALPHAD to Elemental Hf, Binary Reassessments and Prediction of the Ternary Hf–Nb–Zr System (2026) [crossref_reference_list]

References (Crossref, publisher-deposited) (13)

• Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) (2013) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Thermodynamic calculation of the T0 curve and metastable phase diagrams of the Ti–M (M = Mo, V, Nb, Cr, Al) binary systems (2018) [crossref_reference_list]
• Thermodynamic re-assessment of binary Cr-Nb system down to 0 K (2018) [crossref_reference_list]
• Experimental investigations and thermodynamic modelling of the Cr–Nb–Sn–Zr system (2019) [crossref_reference_list]
• Use of third generation data for the elements to model the thermodynamics of binary alloy systems: Part 1 – The critical assessment of data for the Al-Zn system (2020) [crossref_reference_list]
• The third generation Calphad description of Al–C including revisions of pure Al and C (2021) [crossref_reference_list]
• CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system (2021) [crossref_reference_list]
• A third generation Calphad description of W–C including a revision of liquid C (2022) [crossref_reference_list]
• On phase stability of Mo-Nb-Ta-W refractory high entropy alloys (2022) [crossref_reference_list]
• A new thermodynamic modeling of the Ti–V system including the metastable ω phase (2020) [crossref_reference_list]
• The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (2015) [crossref_reference_list]
• Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems (2022) [crossref_reference_list]