Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system

Koray Ozturk, Yu Zhong, Long-Qing Chen, Zi-Kui Liu, Jorge O. Sofo, C. Wolverton

Metallurgical and Materials Transactions A 36 (1) 5-13 (2005) · Springer Science and Business Media LLC

DOI: 10.1007/s11661-005-0133-0

Data: JSON record · id doi:10.1007/s11661-005-0133-0 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 184 released values
• assessment behind a TDB file: AlCa-05Ozt.tdb (Al–Ca)

Systems

Ca, Al–Ca

Evidence in ORCHID

184 values read from this paper (184 accepted), from 4 tables and 0 text passages.

ESPEI datasets derived: 26 (derived/invariant-brackets/AL-CA/AlCa-05Ozt.zpf-00.json …).

Phase-registry phases citing it: phase:al-ca:al14ca13, phase:al-ca:al2ca-c15, phase:al-ca:al3ca8, phase:al-ca:al4ca-d13, phase:al-ca:bcc-a2, phase:al-ca:fcc-a1, phase:al-ca:hcp-a3, phase:al-ca:liquid

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 47 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (18)

• Experimental investigation and thermodynamic assessment of Al–Ca–Ni ternary system (2017) [crossref_reference_list]
• Reassessment of Al-Ce and Al-Nd binary systems supported by critical experiments and first-principles energy calculations (2005) [crossref_reference_list]
• Glass Formation, Phase Equilibria, and Thermodynamic Assessment of the Al-Ce-Co System Assisted by First-Principles Energy Calculations (2007) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Phase equilibria in Al-Ca-Li system: a thermodynamic description (2013) [crossref_reference_list]
• Modification of the thermodynamic model for the Mg–Zr system (2005) [crossref_reference_list]
• Contribution of first-principles energetics to Al–Mg thermodynamic modeling (2005) [crossref_reference_list]
• Thermodynamic modelling of the Zn–Zr system (2006) [crossref_reference_list]
• First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride (2008) [crossref_reference_list]
• A thermodynamic description of the Al–Ca–Zn ternary system (2009) [crossref_reference_list]
• Hybrid calphad DFT modelling of the Mg–Al–Ca system (2023) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Contribution of first-principles energetics to the Ca–Mg thermodynamic modeling (2006) [crossref_reference_list]
• Intermetallics in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Mg</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ca</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Sn</mml:mi></mml:mrow></mml:math>ternary system: Structural, vibrational, and thermodynamic properties from first principles (2006) [crossref_reference_list]
• Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures (2007) [crossref_reference_list]
• Experimental investigation and thermodynamic assessment of the Al–Ca–Y ternary system (2022) [crossref_reference_list]
• Thermodynamics of Liquid Immiscibility in Iron-Silicate Melt Systems: A Study of Nuclear Fallout Glass (2023) [crossref_reference_list]
• Thermodynamics and Its Applications through First-Principles Calculations and CALPHAD Modeling (2007) [crossref_reference_list]

References (Crossref, publisher-deposited) (19)

• Über die Legierungen des Calciums mit Zink, Cadmium, Aluminium, Thallium, Blei, Zinn, Wismut, Antimon und Kupfer (1908) [crossref_reference_list]
• The Al−Ca (Aluminum-Calcium) system (1988) [crossref_reference_list]
• Application of the hydrogen titration method to a thermodynamic investigation of solid Al-Ca alloys (1981) [crossref_reference_list]
• Thermodynamic data for calcium-based alloys from a new galvanic method (1982) [crossref_reference_list]
• The Thermo-Calc databank system (1985) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Thermodynamic optimisation of the Nb-Cr system (1993) [crossref_reference_list]
• The thermodynamic properties of calcium intermetallic compounds (1995) [crossref_reference_list]
• A combined CALPHAD/first-principles remodeling of the thermodynamics of Al–Sr: unsuspected ground state energies by “rounding up the (un)usual suspects” (2004) [crossref_reference_list]
• Thermodynamic assessment of the Co-Ta system (1999) [crossref_reference_list]
• Thermodynamic assessment of the Al–Ca binary system using random solution and associate models (2002) [crossref_reference_list]
• Two New Binary Calcium−Aluminum Compounds:  Ca₁₃Al₁₄, with a Novel Two-Dimensional Aluminum Network, and Ca₈Al₃, an Fe₃Al-Type Analogue¹ (1998) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Special points for Brillouin-zone integrations (1976) [crossref_reference_list]
• High-precision calculation of the equation of state and crystallographic phase stability for aluminum (1996) [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]
• Coefficients of thermal expansion for face-centered cubic and body-centered cubic calcium (1959) [crossref_reference_list]
• Absolute Präzisionsbestimmung von Gitterkonstanten an Germanium- und Aluminium-Einkristallen mit Elektroneninterferenzen (1967) [crossref_reference_list]

Cites (values carry this citation) (12)

• Thermodynamic assessment of the Al–Ca binary system using random solution and associate models (2002) — 18 values [orchid_extraction]
• Two New Binary Calcium−Aluminum Compounds:  Ca₁₃Al₁₄, with a Novel Two-Dimensional Aluminum Network, and Ca₈Al₃, an Fe₃Al-Type Analogue¹ (1998) — 12 values [orchid_extraction]
• The Al–Ca System, Part 2: Calorimetrie Measurements and Thermodynamic Assessment (2001) — 7 values [orchid_extraction]
• The Al–Ca System, Part 1: Experimental Investigation of Phase Equilibria and Crystal Structures (2001) — 6 values [orchid_extraction]
• High-precision calculation of the equation of state and crystallographic phase stability for aluminum (1996) — 4 values [orchid_extraction]
• Über die Legierungen des Calciums mit Zink, Cadmium, Aluminium, Thallium, Blei, Zinn, Wismut, Antimon und Kupfer (1908) — 3 values [orchid_extraction]
• The Al−Ca (Aluminum-Calcium) system (1988) — 2 values [orchid_extraction]
• Application of the hydrogen titration method to a thermodynamic investigation of solid Al-Ca alloys (1981) — 2 values [orchid_extraction]
• Thermodynamic data for calcium-based alloys from a new galvanic method (1982) — 2 values [orchid_extraction]
• The thermodynamic properties of calcium intermetallic compounds (1995) — 2 values [orchid_extraction]
• Coefficients of thermal expansion for face-centered cubic and body-centered cubic calcium (1959) — 1 values [orchid_extraction]
• Absolute Präzisionsbestimmung von Gitterkonstanten an Germanium- und Aluminium-Einkristallen mit Elektroneninterferenzen (1967) — 1 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:AlCa-05Ozt.tdb [sgte_tdb_header]
• tdb:AlCa-05Ozt.tdb [orchid_literature_model_link]

Reassessed by (1)

• Hybrid calphad DFT modelling of the Mg–Al–Ca system (2023) [citation+same-system]

Reassesses (cites an earlier assessment of the same system) (2)

• Thermodynamic assessment of the Al–Ca binary system using random solution and associate models (2002) [citation+same-system]
• The Al–Ca System, Part 2: Calorimetrie Measurements and Thermodynamic Assessment (2001) [citation+same-system]

Data papers used (12)

• Thermodynamic assessment of the Al–Ca binary system using random solution and associate models (2002) — 18 values [orchid_extraction]
• Two New Binary Calcium−Aluminum Compounds:  Ca₁₃Al₁₄, with a Novel Two-Dimensional Aluminum Network, and Ca₈Al₃, an Fe₃Al-Type Analogue¹ (1998) — 12 values [orchid_extraction]
• The Al–Ca System, Part 2: Calorimetrie Measurements and Thermodynamic Assessment (2001) — 7 values [orchid_extraction]
• The Al–Ca System, Part 1: Experimental Investigation of Phase Equilibria and Crystal Structures (2001) — 6 values [orchid_extraction]
• High-precision calculation of the equation of state and crystallographic phase stability for aluminum (1996) — 4 values [orchid_extraction]
• Über die Legierungen des Calciums mit Zink, Cadmium, Aluminium, Thallium, Blei, Zinn, Wismut, Antimon und Kupfer (1908) — 3 values [orchid_extraction]
• The Al−Ca (Aluminum-Calcium) system (1988) — 2 values [orchid_extraction]
• Application of the hydrogen titration method to a thermodynamic investigation of solid Al-Ca alloys (1981) — 2 values [orchid_extraction]
• Thermodynamic data for calcium-based alloys from a new galvanic method (1982) — 2 values [orchid_extraction]
• The thermodynamic properties of calcium intermetallic compounds (1995) — 2 values [orchid_extraction]
• Coefficients of thermal expansion for face-centered cubic and body-centered cubic calcium (1959) — 1 values [orchid_extraction]
• Absolute Präzisionsbestimmung von Gitterkonstanten an Germanium- und Aluminium-Einkristallen mit Elektroneninterferenzen (1967) — 1 values [orchid_extraction]