Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations

Y. Wang, Z.-K. Liu, L.-Q. Chen

Acta Materialia 52 (9) 2665-2671 (2004) · Elsevier BV

DOI: 10.1016/j.actamat.2004.02.014

Reference as printed in ORCHID's sources: Yi Wang, Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations, Acta Materialia (2004).

Data: JSON record · id doi:10.1016/j.actamat.2004.02.014 · 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

• cited as the original source of values

Systems

Cs, Mg, Nb, Re, Ti, Y

Evidence in ORCHID

16 values in 5 other papers cite this work as their source.

Availability

Read by ORCHID: no (full_text_screened_for_origin). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 498 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (34)

• Integration of first-principles calculations, calphad modeling, and phase-field simulations (2007) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System (2021) [crossref_reference_list]
• Computational thermodynamics and its applications (2020) [crossref_reference_list]
• Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations (2021) [crossref_reference_list]
• Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements (2024) [crossref_reference_list]
• Thermodynamic modelling of the B–Ca, B–Sr and B–Ba systems (2007) [crossref_reference_list]
• Solvus boundaries of (meta)stable phases in the Al–Mg–Si system: First-principles phonon calculations and thermodynamic modeling (2010) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of Cs–In system (2010) [crossref_reference_list]
• An overview on phase equilibria and thermodynamic modeling in multicomponent Al alloys: Focusing on the Al–Cu–Fe–Mg–Mn–Ni–Si–Zn system (2011) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the V–Zr system (2012) [crossref_reference_list]
• Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations (2012) [crossref_reference_list]
• First-principles aided thermodynamic modeling of the Nb–Re system (2013) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems (2014) [crossref_reference_list]
• A thermodynamic re-assessment of Al–V toward an assessment of the ternary Al–Ti–V system (2015) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Sn-Ta system (2017) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Yb-Ni binary system (2017) [crossref_reference_list]
• Thermodynamic modeling of the La-Te system aided by first-principles calculations (2018) [crossref_reference_list]
• Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations (2019) [crossref_reference_list]
• Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts (2022) [crossref_reference_list]
• Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations (2023) [crossref_reference_list]
• Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI (2023) [crossref_reference_list]
• Thermodynamic modeling of pure elements from 0 K with uncertainty quantification using PyCalphad and ESPEI (2026) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system (2010) [crossref_reference_list]
• Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study (2019) [crossref_reference_list]
• Additively manufactured Ni-20Cr to V functionally graded material: Computational predictions and experimental verification of phase formations (2024) [crossref_reference_list]
• First-principles studies of Al–Ni intermetallic compounds (2009) [crossref_reference_list]
• A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al–Ni and Ni–Si systems (2012) [crossref_reference_list]
• First-principles calculations and thermodynamic modelling of long periodic stacking ordered (LPSO) phases in Mg-Al-Gd (2018) [crossref_reference_list]
• A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments (2018) [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]
• Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti (2009) [crossref_reference_list]
• First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System (2015) [crossref_reference_list]
• Thermodynamics and Its Applications through First-Principles Calculations and CALPHAD Modeling (2007) [crossref_reference_list]

References (Crossref, publisher-deposited) (5)

• Thermodynamic properties of aluminum (1987) [crossref_reference_list]
• Enthalpies of formation of Ni3Al: Experiment versus theory (1996) [crossref_reference_list]
• Thermodynamic assessment of the Al-Ni system (1997) [crossref_reference_list]
• A thermodynamic analysis of the NiAl system (1998) [crossref_reference_list]
• From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]

Cited for values by (5)

• Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations (2012) — 5 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system (2010) — 4 values [orchid_extraction]
• First-principles aided thermodynamic modeling of the Nb–Re system (2013) — 3 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of Cs–In system (2010) — 2 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems (2014) — 2 values [orchid_extraction]

Used in (assessments / papers that took values from it) (5)

• Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations (2012) — 5 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system (2010) — 4 values [orchid_extraction]
• First-principles aided thermodynamic modeling of the Nb–Re system (2013) — 3 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of Cs–In system (2010) — 2 values [orchid_extraction]
• First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems (2014) — 2 values [orchid_extraction]