Ab initio lattice stabilities of some elemental complex structures

M.H.F. Sluiter

Calphad 30 (4) 357-366 (2006) · Elsevier BV

DOI: 10.1016/j.calphad.2006.09.002

Reference as printed in ORCHID's sources: Marcel H. F. Sluiter, Ab initio lattice stabilities of some elemental complex structures, Calphad (2006).

Data: JSON record · id doi:10.1016/j.calphad.2006.09.002 · metadata: crossref

Roles in ORCHID

• cited as the original source of values

Systems

Fe, Nb, Ta, Cr–Fe, Cr–Nb, Cr–Nb–Ta, Fe–Nb–Zr, Co–Cr–Ni–Re

Evidence in ORCHID

37 values in 6 other papers cite this work as their source.

Phase-registry phases citing it: phase:cr-fe:d8b-sigma

Availability

Read by ORCHID: no (full_text_screened_for_origin). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 84 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (36)

• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• A New Theoretical Study of the Cr-Nb System (2014) [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]
• Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) [crossref_reference_list]
• Re-modeling of Laves phases in the Cr–Nb and Cr–Ta systems using first-principles results (2009) [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]
• 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]
• Thermodynamic modeling of Laves phases in the Ta–V system: Reassessment using first-principles results (2011) [crossref_reference_list]
• Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system (2012) [crossref_reference_list]
• Thermodynamic modeling and first-principles calculations of the Mo–O system (2014) [crossref_reference_list]
• Modeling of Fe–W phase diagram using first principles and phonons calculations (2015) [crossref_reference_list]
• Thermodynamic modelling of the Nb–Ni–Si phase diagram based on the 1073 K isothermal section using ab initio calculations (2015) [crossref_reference_list]
• Thermodynamic re-assessment of the Co–Cr system supported by first-principles calculations (2016) [crossref_reference_list]
• Liquidus projection and thermodynamic modeling of the Cr-Fe-Nb ternary system (2016) [crossref_reference_list]
• The Cr-Nb-Si system: Improved thermodynamic modelling and its use in simulation of Laves phase in steel (2017) [crossref_reference_list]
• Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase (2018) [crossref_reference_list]
• Thermodynamic modelling of the Ni-V system (2019) [crossref_reference_list]
• Thermodynamic reassessment of the Mo–Hf and Mo–Zr systems supported by first-principles calculations (2020) [crossref_reference_list]
• Predictive computations of intermetallic σ phase evolution in duplex steel. I) Thermodynamic modeling of σ phase in the Fe–Cr–Mn–Mo–Ni system (2020) [crossref_reference_list]
• Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities (2022) [crossref_reference_list]
• Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation (2022) [crossref_reference_list]
• Thermodynamic reassessment of Fe–Nb–V system (2023) [crossref_reference_list]
• Thermodynamic modelling of the Al–Ni–V system (2025) [crossref_reference_list]
• Thermodynamic investigation of the Zr-Fe-Nb system and its applications (2017) [crossref_reference_list]
• Thermodynamic modelling of a six component (C-Co-Cr-Ni-Ta-W) system for the simulation of Cobalt based alloys (2018) [crossref_reference_list]
• Calphad thermodynamic description of some binary systems involving U (2011) [crossref_reference_list]
• Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors. (2021) [crossref_reference_list]
• Determination of phases in the system chromium–platinum (Cr–Pt) and thermodynamic calculations (2009) [crossref_reference_list]
• Ab initio investigation and thermodynamic modeling of the Mo–Ti–Zr system (2020) [crossref_reference_list]
• Crystal chemistry and Calphad modeling of the σ phase (2008) [crossref_reference_list]
• Experimental investigation and thermodynamic assessment of the Mn–In binary system (2015) [crossref_reference_list]
• Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems (2022) [crossref_reference_list]
• Calphad Modeling of LRO and SRO Using ab initio Data (2020) [crossref_reference_list]
• Thermodynamic modeling and critical experiments on the Al-Fe-Nb system (2026) [crossref_reference_list]

References (Crossref, publisher-deposited) (7)

• SGTE data for pure elements (1991) [crossref_reference_list]
• First-principles calculation of structural energetics of Al–TM (TM=Ti, Zr, Hf) intermetallics (2005) [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]
• 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]

Cited for values by (6)

• Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) — 24 values [orchid_extraction]
• Re-modeling of Laves phases in the Cr–Nb and Cr–Ta systems using first-principles results (2009) — 6 values [orchid_extraction]
• A New Theoretical Study of the Cr-Nb System (2014) — 2 values [orchid_extraction]
• Calphad-type assessment of the Fe–Nb–Ni ternary system (2009) — 2 values [orchid_extraction]
• Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase (2018) — 2 values [orchid_extraction]
• Thermodynamic investigation of the Zr-Fe-Nb system and its applications (2017) — 1 values [orchid_extraction]

Used in (assessments / papers that took values from it) (6)

• Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) — 24 values [orchid_extraction]
• Re-modeling of Laves phases in the Cr–Nb and Cr–Ta systems using first-principles results (2009) — 6 values [orchid_extraction]
• A New Theoretical Study of the Cr-Nb System (2014) — 2 values [orchid_extraction]
• Calphad-type assessment of the Fe–Nb–Ni ternary system (2009) — 2 values [orchid_extraction]
• Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase (2018) — 2 values [orchid_extraction]
• Thermodynamic investigation of the Zr-Fe-Nb system and its applications (2017) — 1 values [orchid_extraction]