Ab initio lattice stability in comparison with CALPHAD lattice stability

Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, Z.-K. Liu

Calphad 28 (1) 79-90 (2004) · Elsevier BV

DOI: 10.1016/j.calphad.2004.05.002

Reference as printed in ORCHID's sources: Yi Wang, Ab initio lattice stability in comparison with CALPHAD lattice stability, Calphad (2004).

Data: JSON record · id doi:10.1016/j.calphad.2004.05.002 · metadata: crossref

Roles in ORCHID

• cited as the original source of values

Systems

Ag, Dy, Er, Eu, Hf, Ho, Mg, Mn, Nb, Pb, Pt, Ti, Tm, W, Fe–Mn–Nb

Evidence in ORCHID

24 values in 7 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: 376 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (70)

• Integration of first-principles calculations, calphad modeling, and phase-field simulations (2007) [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]
• Critical Evaluation and Thermodynamic Optimization of the Binary Systems in the Mg-Ce-Mn-Y System (2007) [crossref_reference_list]
• First-Principle Calculation Assisted Thermodynamic Assessment of the Pt-Pb System (2009) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• What is the Enthalpy Contribution to the Stabilization of the Co–Cr–Fe–Mn–Ni Faced-centered Cubic Solid Solution? (2021) [crossref_reference_list]
• Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) [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]
• Experimental and computational studies of the Cu–Hf binary system (2013) [crossref_reference_list]
• Phase stability in the ternary Re–W–Zr system (2014) [crossref_reference_list]
• Computational thermodynamics and its applications (2020) [crossref_reference_list]
• A CALPHAD thermodynamic model for multicomponent alloys under pressure and its application in pressurized solidified Al–Si–Mg alloys (2024) [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]
• Thermodynamic assessment of the Ce–Y system (2006) [crossref_reference_list]
• Ab initio lattice stabilities of some elemental complex structures (2006) [crossref_reference_list]
• Critical evaluation and thermodynamic optimization of the Al–Ce, Al–Y, Al–Sc and Mg–Sc binary systems (2008) [crossref_reference_list]
• Thermodynamic description of the Mg–Eu binary system (2008) [crossref_reference_list]
• Calphad-type assessment of the Fe–Nb–Ni ternary system (2009) [crossref_reference_list]
• Stability of Laves phases in the Cr–Zr system (2009) [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]
• Thermodynamic modeling of the Pd–S system supported by first-principles calculations (2010) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Al–Pt binary system (2011) [crossref_reference_list]
• Thermodynamic modeling of fcc order/disorder transformations in the Co–Pt system (2011) [crossref_reference_list]
• First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties (2011) [crossref_reference_list]
• Thermodynamic assessment of Au–Ho and Au–Tm binary systems (2012) [crossref_reference_list]
• Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system (2012) [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]
• Thermodynamic calculation of the Mg–Mn–Zn and Mg–Mn–Ce systems and re-optimization of their constitutive binaries (2013) [crossref_reference_list]
• First-principles aided thermodynamic modeling of the Nb–Re system (2013) [crossref_reference_list]
• Thermodynamic assessment of the Fe–Nb–V system (2013) [crossref_reference_list]
• CALPHAD description of the Mo–Re system focused on the sigma phase modeling (2013) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems (2014) [crossref_reference_list]
• Modeling of Fe–W phase diagram using first principles and phonons calculations (2015) [crossref_reference_list]
• Thermodynamic description, diffusivities and atomic mobilities in binary Ni–Os system (2015) [crossref_reference_list]
• Thermodynamic assessment of Fe–Ti–S ternary phase diagram (2017) [crossref_reference_list]
• First-principles calculations and thermodynamic modeling of the Sn-Ta 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 calculation of the T0 curve and metastable phase diagrams of the Ti–M (M = Mo, V, Nb, Cr, Al) binary systems (2018) [crossref_reference_list]
• Thermodynamic reassessment of the Mo–Hf and Mo–Zr systems supported by first-principles calculations (2020) [crossref_reference_list]
• Thermodynamic assessment of the Ni–Co–Cr system and Diffusion Study of its fcc phase (2020) [crossref_reference_list]
• CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system (2021) [crossref_reference_list]
• Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase (2022) [crossref_reference_list]
• Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment (2023) [crossref_reference_list]
• Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase (2024) [crossref_reference_list]
• Thermodynamic assessment of the Ni-Co-Ru system and diffusion study of its fcc phase (2026) [crossref_reference_list]
• Enthalpies of formation of magnesium compounds from first-principles calculations (2009) [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]
• … 20 more in the JSON record

References (Crossref, publisher-deposited) (2)

• SGTE data for pure elements (1991) [crossref_reference_list]
• From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]

Cited for values by (7)

• Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system (2012) — 6 values [orchid_extraction]
• Thermodynamic assessments of Ag–Dy and Ag–Er binary systems (2010) — 5 values [orchid_extraction]
• First-principles calculations and thermodynamic re-modeling of the Hf–W system (2012) — 4 values [orchid_extraction]
• Thermodynamic description of the Mg–Eu binary system (2008) — 3 values [orchid_extraction]
• First-Principle Calculation Assisted Thermodynamic Assessment of the Pt-Pb System (2009) — 2 values [orchid_extraction]
• Thermodynamic assessment of Au–Ho and Au–Tm binary systems (2012) — 2 values [orchid_extraction]
• A new thermodynamic modeling of the Ti–V system including the metastable ω phase (2020) — 2 values [orchid_extraction]

Used in (assessments / papers that took values from it) (7)

• Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system (2012) — 6 values [orchid_extraction]
• Thermodynamic assessments of Ag–Dy and Ag–Er binary systems (2010) — 5 values [orchid_extraction]
• First-principles calculations and thermodynamic re-modeling of the Hf–W system (2012) — 4 values [orchid_extraction]
• Thermodynamic description of the Mg–Eu binary system (2008) — 3 values [orchid_extraction]
• First-Principle Calculation Assisted Thermodynamic Assessment of the Pt-Pb System (2009) — 2 values [orchid_extraction]
• Thermodynamic assessment of Au–Ho and Au–Tm binary systems (2012) — 2 values [orchid_extraction]
• A new thermodynamic modeling of the Ti–V system including the metastable ω phase (2020) — 2 values [orchid_extraction]