Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system

Michael Schick, Bengt Hallstedt, Albert Glensk, Blazej Grabowski, Tilmann Hickel, Milan Hampl, Joachim Gröbner, Jörg Neugebauer, Rainer Schmid-Fetzer

Calphad 37 77-86 (2012) · Elsevier BV

DOI: 10.1016/j.calphad.2012.02.001

Data: JSON record · id doi:10.1016/j.calphad.2012.02.001 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 77 released values
• assessment behind a TDB file: MgSi-12Sch.tdb (Mg–Si)

Systems

Mg–Si

Evidence in ORCHID

77 values read from this paper (69 accepted), from 3 tables and 8 text passages.

ESPEI datasets derived: 26 (derived/invariant-brackets/MG-SI/MgSi-00Yan-LB.zpf-02.json …).

Phase-registry phases citing it: phase:mg-si:a4-diamond, phase:mg-si:bcc-a2, phase:mg-si:fcc-a1, phase:mg-si:hcp-a3, phase:mg-si:liquid, phase:mg-si:mg2si-c1

Availability

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

Relations

Cited by (Crossref reference lists) (9)

• Study on Mg–Si–Sr Ternary Alloys for Biomedical Applications (2018) [crossref_reference_list]
• Thermodynamic Description of the Al-Fe-Mg-Ni-Si and Al-Cu-Fe-Mg-Ni Quinary Systems and Its Application to Solidification Simulation (2015) [crossref_reference_list]
• Phase Equilibria of 450 °C Isothermal Section of Zn-Al-Mg-Si Quaternary System (2017) [crossref_reference_list]
• Professor Jan Vřešťál and His Contributions Towards the Implementing of Ab Initio Data into the CALPHAD Method and Extension of the Phase Diagram Calculations Down to 0 K (2019) [crossref_reference_list]
• Inherently consistent temperature function for interaction parameters demonstrated for the Mg–Si assessment (2016) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Identification and description of intermetallic compounds in Mg–Si–Sr cast and heat-treated alloys (2016) [crossref_reference_list]
• Phase equilibria and thermodynamic modeling of the Mg-Si-Y system (2026) [crossref_reference_list]
• Mg-Si Binary Phase Diagram Evaluation (2017) [crossref_reference_list]

References (Crossref, publisher-deposited) (18)

• Metallographische Mitteilungen aus dem Institut für physikalische Chemie der Universität Göttingen. LXX. Über Magnesium‐Siliciumlegierungen (1909) [crossref_reference_list]
• Die Silicide des Calciums und Magnesiums (1926) [crossref_reference_list]
• The Mg−Si (Magnesium-Silicon) system (1984) [crossref_reference_list]
• Phase equilibria and thermodynamics of the Mg-Si-Li system and remodeling of the Mg-Si system (2004) [crossref_reference_list]
• The system mg-si optimized 8y a least squares method (1981) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• A new equation for the temperature dependence of the excess Gibbs energy of solution phases (2004) [crossref_reference_list]
• Thermodynamic modeling of the Mg–Si system with the Kaptay equation for the excess Gibbs energy of the liquid phase (2009) [crossref_reference_list]
• Enthalpies of formation of magnesium compounds from first-principles calculations (2009) [crossref_reference_list]
• Investigation of the Al-Mg-Si system by experiments and thermodynamic calculations (1997) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Thermal Study of Groups II—IV Semiconductors. Lattice Heat Capacities and Free Energies of Formation. Heat Capacity of Mg2Si from 15°—300°K (1967) [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]
• <i>Ab initio</i>up to the melting point: Anharmonicity and vacancies in aluminum (2009) [crossref_reference_list]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]
• A thermodynamic analysis of the Mg-Si system (2000) [crossref_reference_list]
• Notizen: Die Molwärme des Mg₂Si von 12° bis 300°K (1965) [crossref_reference_list]

Cites (values carry this citation) (6)

• Metallographische Mitteilungen aus dem Institut für physikalische Chemie der Universität Göttingen. LXX. Über Magnesium‐Siliciumlegierungen (1909) — 3 values [orchid_extraction]
• Die Silicide des Calciums und Magnesiums (1926) — 2 values [orchid_extraction]
• Investigation of the Al-Mg-Si system by experiments and thermodynamic calculations (1997) — 2 values [orchid_extraction]
• Enthalpies of formation of magnesium compounds from first-principles calculations (2009) — 1 values [orchid_extraction]
• Thermal Study of Groups II—IV Semiconductors. Lattice Heat Capacities and Free Energies of Formation. Heat Capacity of Mg2Si from 15°—300°K (1967) — 1 values [orchid_extraction]
• Notizen: Die Molwärme des Mg₂Si von 12° bis 300°K (1965) — 1 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:MgSi-12Sch.tdb [orchid_literature_model_link]
• tdb:MgSi-12Sch.tdb [sgte_tdb_header]

Reassessed by (1)

• Inherently consistent temperature function for interaction parameters demonstrated for the Mg–Si assessment (2016) [citation+same-system]

Reassesses (cites an earlier assessment of the same system) (3)

• Thermodynamic modeling of the Mg–Si system with the Kaptay equation for the excess Gibbs energy of the liquid phase (2009) [citation+same-system]
• Investigation of the Al-Mg-Si system by experiments and thermodynamic calculations (1997) [citation+same-system]
• A thermodynamic analysis of the Mg-Si system (2000) [citation+same-system]

Data papers used (6)

• Metallographische Mitteilungen aus dem Institut für physikalische Chemie der Universität Göttingen. LXX. Über Magnesium‐Siliciumlegierungen (1909) — 3 values [orchid_extraction]
• Die Silicide des Calciums und Magnesiums (1926) — 2 values [orchid_extraction]
• Investigation of the Al-Mg-Si system by experiments and thermodynamic calculations (1997) — 2 values [orchid_extraction]
• Enthalpies of formation of magnesium compounds from first-principles calculations (2009) — 1 values [orchid_extraction]
• Thermal Study of Groups II—IV Semiconductors. Lattice Heat Capacities and Free Energies of Formation. Heat Capacity of Mg2Si from 15°—300°K (1967) — 1 values [orchid_extraction]
• Notizen: Die Molwärme des Mg₂Si von 12° bis 300°K (1965) — 1 values [orchid_extraction]