Thermodynamic modeling of pure elements from 0 K with uncertainty quantification using PyCalphad and ESPEI

Alexander M. Richter (ORCID 0000-0003-1253-1071), Abdulmonem Obaied, Irina Roslyakova, Boris Wilthan, Allison M. Beese, Zi-Kui Liu

Calphad 95 103006 (2026) · Elsevier BV

DOI: 10.1016/j.calphad.2026.103006

Data: JSON record · id doi:10.1016/j.calphad.2026.103006 · metadata: crossref

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• discovery lead (found by Crossref assessment discovery, not read): rank 1119, score 91; systems named in title: none

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Read by ORCHID: no. Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 0 (retrieved 2026-10-23).

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References (Crossref, publisher-deposited) (17)

• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Third-generation thermodynamic descriptions of MoNbTaWHfZr refractory high entropy alloys and their phase stability (2025) [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]
• An improved magnetic model for thermodynamic modeling (2012) [crossref_reference_list]
• Using the PARROT module of Thermo-Calc with the Cr–Ni system as example (2016) [crossref_reference_list]
• Thermodynamic re-assessment of binary Cr-Nb system down to 0 K (2018) [crossref_reference_list]
• A thermodynamic assessment of the binary Fe-Mn system for the third generation of Calphad databases (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]
• Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2 (2020) [crossref_reference_list]
• The third generation Calphad description of Al–C including revisions of pure Al and C (2021) [crossref_reference_list]
• Use of third generation data for the elements to model the thermodynamics of binary alloy systems: Part 2 – The critical assessment of data for the Pb-Sn system (2022) [crossref_reference_list]
• A third generation Calphad description of W–C including a revision of liquid C (2022) [crossref_reference_list]
• Use of third generation data for the pure elements to model the thermodynamics of binary alloy systems: Part 3 – The theoretical prediction of the Al–Si–Zn system (2024) [crossref_reference_list]
• Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models (2025) [crossref_reference_list]
• On phase stability of Mo-Nb-Ta-W refractory high entropy alloys (2022) [crossref_reference_list]
• Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems (2022) [crossref_reference_list]