First-principles calculations and thermodynamic re-modeling of the Hf–W system

Alyson C. Lieser, Chelsey L. Zacherl, Arkapol Saengdeejing, Zi-Kui Liu, Laszlo J. Kecskes

Calphad 38 92-99 (2012) · Elsevier BV

DOI: 10.1016/j.calphad.2012.04.005

Data: JSON record · id doi:10.1016/j.calphad.2012.04.005 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 20 released values
• assessment behind a TDB file: HfW-12Lie.tdb (Hf–W)

Systems

Hf, W, Hf–W

Evidence in ORCHID

20 values read from this paper (14 accepted), from 1 tables and 4 text passages.

Phase-registry phases citing it: phase:hf-w:bcc-a2, phase:hf-w:c15-laves, phase:hf-w:fcc-a1, phase:hf-w:hcp-a3, phase:hf-w:liquid

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 22 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (10)

• Third-generation thermodynamic descriptions of MoNbTaWHfZr refractory high entropy alloys and their phase stability (2025) [crossref_reference_list]
• First-principles aided thermodynamic modeling of the Nb–Re system (2013) [crossref_reference_list]
• Modeling of Fe–W phase diagram using first principles and phonons calculations (2015) [crossref_reference_list]
• A thermodynamic re-assessment of Al–V toward an assessment of the ternary Al–Ti–V system (2015) [crossref_reference_list]
• Thermodynamic modeling of the La-Te system aided by first-principles calculations (2018) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Thermodynamic modeling and ab initio calculations of the Cr–Hf–Nb system (2026) [crossref_reference_list]
• Glass formability of W-based alloys through thermodynamic modeling: W–Fe–Hf–Pd–Ta and W–Fe–Si–C (2014) [crossref_reference_list]
• Thermodynamic description and quaternary miscibility gap of the C–Hf–Ti–W system (2017) [crossref_reference_list]
• First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System (2015) [crossref_reference_list]

References (Crossref, publisher-deposited) (10)

• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Calculation of phase diagrams using partial phase diagram data (1986) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) [crossref_reference_list]
• Thermodynamic assessment of the Hf–Mo and Hf–W systems (2002) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• The Allotropic Transformation of Hafnium (1951) [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]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]

Cites (values carry this citation) (2)

• Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) — 4 values [orchid_extraction]
• The Allotropic Transformation of Hafnium (1951) — 3 values [orchid_extraction]

TDB files modelling its system (1)

• tdb:HfW-12Lie.tdb [sgte_tdb_header]

Reassesses (cites an earlier assessment of the same system) (1)

• Thermodynamic assessment of the Hf–Mo and Hf–W systems (2002) [citation+same-system]

Data papers used (2)

• Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) — 4 values [orchid_extraction]
• The Allotropic Transformation of Hafnium (1951) — 3 values [orchid_extraction]