Contribution of first-principles energetics to the Ca–Mg thermodynamic modeling

Yu Zhong, Koray Ozturk, Jorge O. Sofo, Zi-Kui Liu

Journal of Alloys and Compounds 420 (1-2) 98-106 (2006) · Elsevier BV

DOI: 10.1016/j.jallcom.2005.10.033

Data: JSON record · id doi:10.1016/j.jallcom.2005.10.033 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 56 released values
• assessment behind a TDB file: CaMg-06Zho.tdb (Ca–Mg)
• discovery lead (found by Crossref assessment discovery, not read): rank 1089, score 92; systems named in title: none

Systems

Ca, Mg, Ca–Mg

Evidence in ORCHID

56 values read from this paper (56 accepted), from 2 tables and 0 text passages.

Phase-registry phases citing it: phase:ca-mg:bcc-a2, phase:ca-mg:camg2-c14, phase:ca-mg:fcc-a1, phase:ca-mg:hcp-a3, phase:ca-mg:liquid

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 40 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (10)

• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Determination of the Phase Equilibria in the Mg-Ag-Ca Ternary System at 350 °C (2021) [crossref_reference_list]
• Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system (2021) [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]
• Phase equilibria, thermodynamics and solidification microstructures of Mg–Sn–Ca alloys, Part 1: Experimental investigation and thermodynamic modeling of the ternary Mg–Sn–Ca system (2008) [crossref_reference_list]
• Enthalpies of formation of magnesium compounds from first-principles calculations (2009) [crossref_reference_list]
• Thermodynamic modeling of Mg–Ca–Ce system by combining first-principles and CALPHAD method (2008) [crossref_reference_list]
• Essential Magnesium Alloys Binary Phase Diagrams and Their Thermochemical Data (2014) [crossref_reference_list]
• Thermodynamics and Its Applications through First-Principles Calculations and CALPHAD Modeling (2007) [crossref_reference_list]

References (Crossref, publisher-deposited) (18)

• Über das Verhalten des Magnesiums zu Calcium, Strontium und Barium (1947) [crossref_reference_list]
• Thermodynamic assessment of the Cr-Ta system (1993) [crossref_reference_list]
• Crystal structures of the elements at 25°C (1981) [crossref_reference_list]
• Temperature-dependent allotropic structures of the elements (1982) [crossref_reference_list]
• Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system (2005) [crossref_reference_list]
• A thermochemical study of some selected laves phases (1964) [crossref_reference_list]
• Metal hydride reactions (1964) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Thermodynamic reassessment and calculation of FeTi phase diagram (1994) [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]
• Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) [crossref_reference_list]
• Contribution of first-principles energetics to Al–Mg thermodynamic modeling (2005) [crossref_reference_list]
• Thermodynamic assessment of the Co-Ta system (1999) [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]
• 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]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]

Cites (values carry this citation) (2)

• Crystal structures of the elements at 25°C (1981) — 3 values [orchid_extraction]
• Temperature-dependent allotropic structures of the elements (1982) — 1 values [orchid_extraction]

TDB files modelling its system (1)

• tdb:CaMg-06Zho.tdb [sgte_tdb_header]

Reassessed by (2)

• Hybrid calphad DFT modelling of the Mg–Al–Ca system (2023) [citation+same-system]
• Phase equilibria, thermodynamics and solidification microstructures of Mg–Sn–Ca alloys, Part 1: Experimental investigation and thermodynamic modeling of the ternary Mg–Sn–Ca system (2008) [citation+same-system]

Data papers used (2)

• Crystal structures of the elements at 25°C (1981) — 3 values [orchid_extraction]
• Temperature-dependent allotropic structures of the elements (1982) — 1 values [orchid_extraction]