First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

Jiong Wang, Shun-Li Shang, Yi Wang, Zhi-Gang Mei, Yong-Feng Liang, Yong Du, Zi-Kui Liu

Calphad 35 (4) 562-573 (2011) · Elsevier BV

DOI: 10.1016/j.calphad.2011.09.009

Reference as printed in ORCHID's sources: Jiong Wang, First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties, Calphad (2011).

Data: JSON record · id doi:10.1016/j.calphad.2011.09.009 · metadata: crossref

Roles in ORCHID

• cited as the original source of values

Systems

Al–Zr

Evidence in ORCHID

30 values in 3 other papers cite this work as their source.

Phase-registry phases citing it: phase:al-zr:al3zr4

Availability

Read by ORCHID: no (full_text_screened_for_origin). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 107 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (13)

• Thermodynamic reassessment of the Al–Zr binary system (2017) [crossref_reference_list]
• Thermodynamic Modeling of the Ge-X (X = As, Se, S, P) Systems (2022) [crossref_reference_list]
• An Updated Thermodynamic Modeling of the Al-Zr System (2015) [crossref_reference_list]
• Thermodynamic Modeling of the Al-Li-Zr Ternary System (2020) [crossref_reference_list]
• Thermodynamic Modelling of the Te-X (X = Cu, Ga, Li, Sr) Systems (2022) [crossref_reference_list]
• Phase Equilibria and Melting of Aluminum-Rich Al-Nd-Ti Alloys (2023) [crossref_reference_list]
• Thermodynamic description, diffusivities and atomic mobilities in binary Ni–Os system (2015) [crossref_reference_list]
• A thermodynamic re-assessment of Al–V toward an assessment of the ternary Al–Ti–V system (2015) [crossref_reference_list]
• Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data (2016) [crossref_reference_list]
• Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems (2021) [crossref_reference_list]
• Thermodynamic analysis of the Al–Ni system (2022) [crossref_reference_list]
• Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system (2012) [crossref_reference_list]
• Experimental contribution to thermodynamics of the Ag-Cd-In, In-Zr and In2O3-ZrO2 systems (2026) [crossref_reference_list]

References (Crossref, publisher-deposited) (34)

• Beiträge zur systematischen Verwandtschaftslehre XXVIII. Über die Bildungswärmen intermetallischer verbindungen V. Kobalt‐ Aluminiumlegierunge n; Kupferlegierungen (1924) [crossref_reference_list]
• Solution-calorimetric determination of the standard molar enthalpies of formation of the pseudobinary compounds Zr(Al Fe1 - )2 at the temperature 298.15 K (1994) [crossref_reference_list]
• Enthalpies of formation of Ni3Al: Experiment versus theory (1996) [crossref_reference_list]
• The Al-Zr (aluminum-zirconium) system (1992) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• The heats of formation in the systems titanium-aluminium and titanium-iron (1955) [crossref_reference_list]
• Thermodynamic study of the zirconium-aluminum system (1984) [crossref_reference_list]
• Standard molar enthalpies of formation of PdAl, PtAl, ScAl1.78, YAl2 and LaAl2 (1991) [crossref_reference_list]
• Standard enthalpies of formation of 4d aluminides by direct synthesis calorimetry (1993) [crossref_reference_list]
• Thermodynamic study of intermetallic phases in the HfAl system (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]
• 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]
• Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) [crossref_reference_list]
• Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys (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]
• A thermodynamic reassessment of the Al–Y system (2006) [crossref_reference_list]
• Enthalpies of formation of magnesium compounds from first-principles calculations (2009) [crossref_reference_list]
• First-principles studies of Al–Ni intermetallic compounds (2009) [crossref_reference_list]
• Thermodynamic re-assessment of the ternary system Al-Cr-Ni (2001) [crossref_reference_list]
• The standard enthalpies of formation of the compounds of early transition metals with late transition metals and with noble metals as determined by Kleppa and co-workers at the University of Chicago — A review (2001) [crossref_reference_list]
• Thermodynamic modeling of the Al–Sr system (2003) [crossref_reference_list]
• The heats of formation in the system aluminium + nickel + titanium (1958) [crossref_reference_list]
• Heats of formation of transition-metal aluminides (1960) [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]
• Calculation of the Ni-Al-W, Ni-Al-Hf and Ni-Cr-Hf systems (1975) [crossref_reference_list]
• The aluminium-copper system (1985) [crossref_reference_list]
• Thermodynamic assessment of the Al-Hf binary system (2002) [crossref_reference_list]
• Thermodynamic reassessment of the Al – V system (2004) [crossref_reference_list]
• Reassessment of the Al–Mn system and a thermodynamic description of the Al–Mg–Mn system (2007) [crossref_reference_list]

Cited for values by (3)

• Thermodynamic reassessment of the Al–Zr binary system (2017) — 10 values [orchid_extraction]
• An Updated Thermodynamic Modeling of the Al-Zr System (2015) — 10 values [orchid_extraction]
• Thermodynamic Modeling of the Al-Li-Zr Ternary System (2020) — 10 values [orchid_extraction]

Used in (assessments / papers that took values from it) (3)

• Thermodynamic reassessment of the Al–Zr binary system (2017) — 10 values [orchid_extraction]
• An Updated Thermodynamic Modeling of the Al-Zr System (2015) — 10 values [orchid_extraction]
• Thermodynamic Modeling of the Al-Li-Zr Ternary System (2020) — 10 values [orchid_extraction]