First-Principles Calculations and CALPHAD Modeling of Thermodynamics

Zi-Kui Liu

Journal of Phase Equilibria and Diffusion 30 (5) 517-534 (2009) · Springer Science and Business Media LLC

DOI: 10.1007/s11669-009-9570-6

Data: JSON record · id doi:10.1007/s11669-009-9570-6 · metadata: crossref

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• discovery lead (found by Crossref assessment discovery, not read): rank 2703, score 44; systems named in title: none

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Read by ORCHID: no. Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 359 (retrieved 2026-10-23).

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Cited by (Crossref reference lists) (70)

• The Application of CALPHAD Calculations to Uranium-Based Metallic Nuclear Fuels (2018) [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]
• Experimental Investigation of Phase Equilibria in the La-Fe-B System at 600 and 800 °C (2020) [crossref_reference_list]
• Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range (2021) [crossref_reference_list]
• Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method (2022) [crossref_reference_list]
• Thermodynamic Reassessment of the Bi-Rb System Supported by Ab-Initio Calculations (2022) [crossref_reference_list]
• Thermodynamic Assessment of the U-Ti-Zr System and Atomic Mobility of Its bcc Phase (2025) [crossref_reference_list]
• Defects in boron carbide: First-principles calculations and CALPHAD modeling (2012) [crossref_reference_list]
• Experimental and computational studies of the Cu–Hf binary system (2013) [crossref_reference_list]
• Computational thermodynamics and its applications (2020) [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]
• Effect of Ag on the precipitation stability in Al-Mg-Si-Ag alloy: First-principles calculations, Calphad modeling and experimental validation (2026) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of Cs–In system (2010) [crossref_reference_list]
• Thermodynamic modeling of Laves phases in the Cr–Hf and Cr–Ti systems: Reassessment using first-principles results (2010) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Al–Pt binary system (2011) [crossref_reference_list]
• Experimental investigation and thermodynamic modeling of the Cu–Si–Zn system with the refined description for the Cu–Zn system (2011) [crossref_reference_list]
• Thermodynamic modeling of fcc order/disorder transformations in the Co–Pt system (2011) [crossref_reference_list]
• An improved thermodynamic modeling of the Fe–Cr system down to zero kelvin coupled with key experiments (2011) [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 of binary Al compounds: Enthalpies of formation and elastic properties (2011) [crossref_reference_list]
• First-principles calculations and thermodynamic re-modeling of the Hf–W 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]
• Thermodynamic assessment of the Ga–X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations (2013) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems (2014) [crossref_reference_list]
• Thermodynamics of Pd–Mn phases and extension to the Fe–Mn–Pd 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]
• 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 phase equilibria and defect chemistry in the Zn-S system (2017) [crossref_reference_list]
• Thermodynamic description of the Ti-Mo-Nb-Ta-Zr system and its implications for phase stability of Ti bio-implant materials (2018) [crossref_reference_list]
• Thermodynamic modeling of the La-Te system aided by first-principles calculations (2018) [crossref_reference_list]
• Thermodynamic re-assessment of binary Cr-Nb system down to 0 K (2018) [crossref_reference_list]
• Thermodynamic description of the Fe–Cu–C system (2019) [crossref_reference_list]
• Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations (2019) [crossref_reference_list]
• Critical review of phase equilibria in the Ni-Si-Zn ternary system and its thermodynamic description supported by first-principles calculations (2019) [crossref_reference_list]
• Thermodynamic assessment of the Te-X (X = As, Si, Co) systems (2020) [crossref_reference_list]
• Thermodynamic reassessment of the Mo–Hf and Mo–Zr systems supported by first-principles calculations (2020) [crossref_reference_list]
• Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system (2021) [crossref_reference_list]
• Sm–Ti binary thermodynamic database and phase diagram (2021) [crossref_reference_list]
• Thermodynamic assessment of the Fe–Ni–Rh–Ti system (2022) [crossref_reference_list]
• Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts (2022) [crossref_reference_list]
• New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations (2023) [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]
• Critical evaluation and thermodynamic modeling of the Al–Li binary system (2023) [crossref_reference_list]
• Al–Ni–Ti thermodynamic database from first-principles calculations (2024) [crossref_reference_list]
• Thermodynamic modeling of the Mo–Pt system based on the NACEF approach (2024) [crossref_reference_list]
• Experimental investigations and thermodynamic assessment of the Al–Er–Sc system (2024) [crossref_reference_list]
• Experimental investigation and thermodynamic description of binary Er-Si and ternary Al-Si-Er systems (2025) [crossref_reference_list]
• … 20 more in the JSON record

References (Crossref, publisher-deposited) (31)

• Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system (2005) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations (2004) [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]
• Thermodynamic modeling of the Ca–Sn system based on finite temperature quantities from first-principles and experiment (2006) [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]
• Modification of the thermodynamic model for the Mg–Zr system (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]
• Thermodynamic modeling of the Hf–Si–O system (2006) [crossref_reference_list]
• Ab initio lattice stabilities of some elemental complex structures (2006) [crossref_reference_list]
• Thermodynamic modeling of the Cu–Si system (2008) [crossref_reference_list]
• Predictions of the Al-rich region of the Al–Co–Ni–Y system based upon first-principles and experimental data (2009) [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]
• CALPHAD/first-principles re-modeling of the Co–Y binary system (2006) [crossref_reference_list]
• Thermodynamics modeling of the Mg–Sr and Ca–Mg–Sr systems (2006) [crossref_reference_list]
• Contribution of first-principles energetics to the Ca–Mg thermodynamic modeling (2006) [crossref_reference_list]
• Thermodynamic modeling of the Ba–Ni–Ti system (2007) [crossref_reference_list]
• Thermodynamic modeling of Mg–Ca–Ce system by combining first-principles and CALPHAD method (2008) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Ni–Mo system (2005) [crossref_reference_list]
• A combined first-principles calculation and thermodynamic modeling of the F–K–Na system (2006) [crossref_reference_list]
• Thermodynamic re-assessment of the ternary system Al-Cr-Ni (2001) [crossref_reference_list]
• A thermodynamic assessment of the Au-Cu system (1998) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Generalized gradient approximation for the exchange-correlation hole of a many-electron system (1996) [crossref_reference_list]
• From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]
• Using Re-W σ-phase first-principles results in the Bragg-Williams approximation to calculate finite-temperature thermodynamic properties (2002) [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]
• Phase stability in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>- and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>β</mml:mi></mml:math>-rhombohedral boron (2007) [crossref_reference_list]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]