A combined CALPHAD/first-principles remodeling of the thermodynamics of Al–Sr: unsuspected ground state energies by “rounding up the (un)usual suspects”

Yu Zhong, C. Wolverton, Y. Austin Chang, Zi-Kui Liu

Acta Materialia 52 (9) 2739-2754 (2004) · Elsevier BV

DOI: 10.1016/j.actamat.2004.02.022

Data: JSON record · id doi:10.1016/j.actamat.2004.02.022 · metadata: crossref

Check: the DOI was matched from a printed reference and its Crossref record agrees only partly (journal_differs); treat the DOI as unconfirmed.

Roles in ORCHID

• read by ORCHID (values extracted): 55 released values
• cited as the original source of values
• assessment behind a TDB file: AlSr-04Zho-RK.tdb (Al–Sr), AlSr-04Zho-ass.tdb (Al–Sr)

Systems

Al–Sr

Evidence in ORCHID

55 values read from this paper (49 accepted), from 1 tables and 8 text passages.

8 values in 1 other papers cite this work as their source.

ESPEI datasets derived: 4 (dft/literature/AL-SR/AlSr-03Wan-LB.AL7SR8.json …).

Phase-registry phases citing it: phase:al-sr:al2sr, phase:al-sr:al3sr8, phase:al-sr:al4sr-d13, phase:al-sr:al7sr8, phase:al-sr:bcc-a2, phase:al-sr:fcc-a1, phase:al-sr:hcp-a3, phase:al-sr:liquid

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 67 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (24)

• Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system (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]
• Experimental Investigation and Thermodynamic Modeling for the Mg-Nd-Sr System (2013) [crossref_reference_list]
• Thermodynamics and Constitution of Mg-Al-Ca-Sr-Mn Alloys: Part I. Experimental Investigation and Thermodynamic Modeling of Subsystems Mg-Ca-Sr and Al-Ca-Sr (2009) [crossref_reference_list]
• Thermodynamics and Constitution of Mg-Al-Ca-Sr-Mn Alloys: Part II. Procedure for Multicomponent Key Sample Selection and Application to the Mg-Al-Ca-Sr and Mg-Al-Ca-Sr-Mn Systems (2009) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Al-Ca-Sr (Aluminum-Calcium-Strontium) (2009) [crossref_reference_list]
• First-principles calculation of structural energetics of Al–TM (TM=Ti, Zr, Hf) intermetallics (2005) [crossref_reference_list]
• First-principles calculations of structural energetics of Cu–TM (TM=Ti, Zr, Hf) intermetallics (2007) [crossref_reference_list]
• Modification of the thermodynamic model for the Mg–Zr system (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]
• Thermodynamic modeling of the Si–Sr system (2009) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Al–Pt binary system (2011) [crossref_reference_list]
• First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties (2011) [crossref_reference_list]
• Thermodynamic descriptions of ternary Al–Si–Sr system supported by key experiments (2020) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Experimental study and thermodynamic calculation of Al–Mg–Sr phase equilibria (2007) [crossref_reference_list]
• Thermodynamic modeling of the Al–Si–Sr–O quaternary system (2010) [crossref_reference_list]
• Contribution of first-principles energetics to the Ca–Mg thermodynamic modeling (2006) [crossref_reference_list]
• Key experiments and thermodynamic revision of the binary Al–Sr system (2014) [crossref_reference_list]
• Thermodynamic assessment of the phase equilibria in the Al–Ca–Sr system using the modified quasichemical model (2008) [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]
• Computer Alloy Design of Ti Modified Al-Si-Mg-Sr Casting Alloys for Achieving Simultaneous Enhancement in Strength and Ductility (2022) [crossref_reference_list]

References (Crossref, publisher-deposited) (12)

• The aluminum-strontium phase diagram (1986) [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]
• The strontium-aluminium and barium-aluminium systems (1975) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Generalized cluster description of multicomponent systems (1984) [crossref_reference_list]
• Thermodynamic modeling of the Al–Sr system (2003) [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]
• First-principles statistical mechanics of structural stability of intermetallic compounds (1991) [crossref_reference_list]
• Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]

Cited for values by (1)

• Key experiments and thermodynamic revision of the binary Al–Sr system (2014) — 8 values [orchid_extraction]

Cites (values carry this citation) (1)

• The aluminum-strontium phase diagram (1986) — 1 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:AlSr-04Zho-RK.tdb [sgte_tdb_header]
• tdb:AlSr-04Zho-ass.tdb [sgte_tdb_header]

Reassessed by (1)

• Key experiments and thermodynamic revision of the binary Al–Sr system (2014) [citation+same-system]

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

• Thermodynamic modeling of the Al–Sr system (2003) [citation+same-system]

Data papers used (1)

• The aluminum-strontium phase diagram (1986) — 1 values [orchid_extraction]

Used in (assessments / papers that took values from it) (1)

• Key experiments and thermodynamic revision of the binary Al–Sr system (2014) — 8 values [orchid_extraction]