First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride

D.A. Andersson, P.A. Korzhavyi, B. Johansson

Calphad 32 (3) 543-565 (2008) · Elsevier BV

DOI: 10.1016/j.calphad.2008.04.007

Data: JSON record · id doi:10.1016/j.calphad.2008.04.007 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 8 released values
• assessment behind a TDB file: TiN-08And-A.tdb (N–Ti), TiN-08And-B.tdb (N–Ti)

Systems

N–Ti

Evidence in ORCHID

8 values read from this paper (0 accepted), from 0 tables and 7 text passages.

Phase-registry phases citing it: phase:n-ti:bcc-a2, phase:n-ti:fcc-7sl, phase:n-ti:hcp-a3, phase:n-ti:liquid, phase:n-ti:n2gas, phase:n-ti:ti2n-c4

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 36 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (3)

• Integrated CALPHAD–Machine Learning–Experimental Framework for Thermodynamic Design of Lead-Free Bi–In–Sn Solder Alloys (2026) [crossref_reference_list]
• Thermodynamic description of the Ti–C–N–O system (2023) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]

References (Crossref, publisher-deposited) (19)

• Thermodynamic optimization of the Ti-C system (1996) [crossref_reference_list]
• Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system (2005) [crossref_reference_list]
• Thermodynamic modeling of ordered phases in the NiAl system (1988) [crossref_reference_list]
• An alloying theory of transition metals with p-block elements III: The heats of formation of stoichiometric nitrides and carbides (1981) [crossref_reference_list]
• SGTE data for pure elements (1991) [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]
• A revised thermodynamic description of the Ti–C system (2003) [crossref_reference_list]
• Thermodynamics of the Cr-Ta-W system by combining the Ab Initio and CALPHAD methods (2001) [crossref_reference_list]
• Phase stability of the Hf-Nb system: From first-principles to CALPHAD (2002) [crossref_reference_list]
• Thermodynamic assessment of the Ni–Si system by incorporating ab initio energetic calculations into the CALPHAD approach (2003) [crossref_reference_list]
• The Heats of Combustion and Formation of Titanium Nitride (TiN) and Titanium Carbide (TiC) (1951) [crossref_reference_list]
• High-Temperature Calorimeter for the Determination of Heats of Formation of Refractory Compounds (1961) [crossref_reference_list]
• Special points for Brillouin-zone integrations (1976) [crossref_reference_list]
• First-principles statistical mechanics of structural stability of intermetallic compounds (1991) [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]
• Phase stabilities and structural relaxations in substoichiometric<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiC</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mi>−</mml:mi><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> (2001) [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]
• Application of<i>ab initio</i>and CALPHAD thermodynamics to Mo-Ta-W alloys (2005) [crossref_reference_list]

TDB files modelling its system (2)

• tdb:TiN-08And-A.tdb [sgte_tdb_header]
• tdb:TiN-08And-B.tdb [sgte_tdb_header]