Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts

Rushi Gong, Shun-Li Shang (ORCID 0000-0002-6524-8897), Hui Sun, Michael J. Janik, Zi-Kui Liu (ORCID 0000-0003-3346-3696)

Calphad 79 102491 (2022) · Elsevier BV

DOI: 10.1016/j.calphad.2022.102491

Data: JSON record · id doi:10.1016/j.calphad.2022.102491 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 61 released values
• assessment behind a TDB file: PdZn-22Gon.tdb (Pd–Zn)

Systems

Pd, Zn, Pd–Zn

Evidence in ORCHID

61 values read from this paper (58 accepted), from 4 tables and 4 text passages.

ESPEI datasets derived: 8 (derived/invariant-brackets/PD-ZN/PdZn-22Gon.zpf-00.json …).

Phase-registry phases citing it: phase:pd-zn:bcc-a2, phase:pd-zn:bcc-b2, phase:pd-zn:fcc-a1, phase:pd-zn:hcp-a3, phase:pd-zn:liquid, phase:pd-zn:pd2zn-c37, phase:pd-zn:pd2zn9-d82, phase:pd-zn:pdzn-l2a, phase:pd-zn:pdzn10, phase:pd-zn:pdzn2

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) (2)

• The SGTE collection of binary datasets (2025) [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) (13)

• The Experimental and Theoretical Study of Phase Equilibria in the Pd–Zn (‐Sn) System (2006) [crossref_reference_list]
• Thermodynamic reevaluation of the Cu-Zn system (1993) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Thermodynamic modeling of ordered phases in the NiAl system (1988) [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]
• Computational thermodynamics and its applications (2020) [crossref_reference_list]
• Is zinc HCP_ZN or HCP_A3? (2012) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
• From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]
• Phase stability in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>- and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>β</mml:mi></mml:math>-rhombohedral boron (2007) [crossref_reference_list]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]

TDB files modelling its system (2)

• tdb:PdZn-22Gon.tdb [sgte_tdb_header]
• tdb:PdZn-22Gon.tdb [orchid_literature_model_link]

Reassesses (cites an earlier assessment of the same system) (1)

• The Experimental and Theoretical Study of Phase Equilibria in the Pd–Zn (‐Sn) System (2006) [citation+same-system]