Thermodynamic modeling and first-principles calculations of the Mo–O system

C. Zhang, M.C. Gao, Y. Yang, F. Zhang

Calphad 45 178-187 (2014) · Elsevier BV

DOI: 10.1016/j.calphad.2013.12.006

Data: JSON record · id doi:10.1016/j.calphad.2013.12.006 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 256 released values
• assessment behind a TDB file: MoO-14Zha.tdb (Mo–O)

Systems

Mo–O

Evidence in ORCHID

256 values read from this paper (256 accepted), from 3 tables and 0 text passages.

ESPEI datasets derived: 1 (invariants/MO-O/MoO-14Zha.zpf-01.json).

Phase-registry phases citing it: phase:mo-o:bcc-a2, phase:mo-o:fcc-a1, phase:mo-o:gas, phase:mo-o:hcp-a3, phase:mo-o:l-oxide, phase:mo-o:liquid, phase:mo-o:mo4o11, phase:mo-o:mo8o23, phase:mo-o:mo9o26, phase:mo-o:moo2, phase:mo-o:moo3, phase:mo-o:o2gas

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 46 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (3)

• Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies (2018) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Contribution to the investigation of the chemical interaction between sodium and irradiated MOX fuel for the safety of Sodium-cooled Fast Reactors (2026) [crossref_reference_list]

References (Crossref, publisher-deposited) (21)

• Structure cristalline du conducteur me´tallique bidimensionnel Mo4O11-γ (1985) [crossref_reference_list]
• Structure determination of low-dimensional conductor Mo8O23 (1987) [crossref_reference_list]
• The growth and single crystal structure of a high pressure phase of molybdenum trioxide: MoO3-II (1991) [crossref_reference_list]
• A new modification of ReO3-type MoO3 and the deuterated intercalation compound from which it is derived: D0.99M0O3 (1987) [crossref_reference_list]
• SGTE data for pure elements (1991) [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]
• Ab initio lattice stabilities of some elemental complex structures (2006) [crossref_reference_list]
• PANDAT software with PanEngine, PanOptimizer and PanPrecipitation for multi-component phase diagram calculation and materials property simulation (2009) [crossref_reference_list]
• Thermodynamic modeling of the Pd–S system supported by first-principles calculations (2010) [crossref_reference_list]
• Thermodynamic modeling of the Mo–Si–B system (2005) [crossref_reference_list]
• Thermodynamic modeling of the Al–Si–Sr–O quaternary system (2010) [crossref_reference_list]
• Thermodynamic evidence for phase transition in MoO2− (2007) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Structural transitions in Mo_nO_3n-1(n=9 and 10) (1987) [crossref_reference_list]
• Special points for Brillouin-zone integrations (1976) [crossref_reference_list]
• Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
• Structural and vibrational properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mi>α</mml:mi> </mml:math> -MoO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mrow/> <mml:mn>3</mml:mn> </mml:msub> </mml:math> from van der Waals corrected density functional theory calculations (2012) [crossref_reference_list]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]
• The Crystal Structures of Mo9O26 (beta'-Molybdenum Oxide) and Mo8O23 (beta-molybdenum Oxide). (1948) [crossref_reference_list]
• On the Existence of a Metallic Molybdenum Oxide. (1954) [crossref_reference_list]
• A Refinement of the Crystal Structure of Molybdenum Dioxide. (1967) [crossref_reference_list]

Cites (values carry this citation) (10)

• Structure determination of low-dimensional conductor Mo8O23 (1987) — 8 values [orchid_extraction]
• The growth and single crystal structure of a high pressure phase of molybdenum trioxide: MoO3-II (1991) — 4 values [orchid_extraction]
• A new modification of ReO3-type MoO3 and the deuterated intercalation compound from which it is derived: D0.99M0O3 (1987) — 4 values [orchid_extraction]
• Structural transitions in Mo_nO_3n-1(n=9 and 10) (1987) — 4 values [orchid_extraction]
• The Crystal Structures of Mo9O26 (beta'-Molybdenum Oxide) and Mo8O23 (beta-molybdenum Oxide). (1948) — 4 values [orchid_extraction]
• A Refinement of the Crystal Structure of Molybdenum Dioxide. (1967) — 4 values [orchid_extraction]
• Structure cristalline du conducteur me´tallique bidimensionnel Mo4O11-γ (1985) — 3 values [orchid_extraction]
• Structural and vibrational properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mi>α</mml:mi> </mml:math> -MoO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mrow/> <mml:mn>3</mml:mn> </mml:msub> </mml:math> from van der Waals corrected density functional theory calculations (2012) — 3 values [orchid_extraction]
• Thermodynamic evidence for phase transition in MoO2− (2007) — 1 values [orchid_extraction]
• On the Existence of a Metallic Molybdenum Oxide. (1954) — 1 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:MoO-14Zha.tdb [sgte_tdb_header]
• tdb:MoO-14Zha.tdb [orchid_literature_model_link]

Reassessed by (1)

• Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies (2018) [citation+same-system]

Data papers used (10)

• Structure determination of low-dimensional conductor Mo8O23 (1987) — 8 values [orchid_extraction]
• The growth and single crystal structure of a high pressure phase of molybdenum trioxide: MoO3-II (1991) — 4 values [orchid_extraction]
• A new modification of ReO3-type MoO3 and the deuterated intercalation compound from which it is derived: D0.99M0O3 (1987) — 4 values [orchid_extraction]
• Structural transitions in Mo_nO_3n-1(n=9 and 10) (1987) — 4 values [orchid_extraction]
• The Crystal Structures of Mo9O26 (beta'-Molybdenum Oxide) and Mo8O23 (beta-molybdenum Oxide). (1948) — 4 values [orchid_extraction]
• A Refinement of the Crystal Structure of Molybdenum Dioxide. (1967) — 4 values [orchid_extraction]
• Structure cristalline du conducteur me´tallique bidimensionnel Mo4O11-γ (1985) — 3 values [orchid_extraction]
• Structural and vibrational properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mi>α</mml:mi> </mml:math> -MoO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mrow/> <mml:mn>3</mml:mn> </mml:msub> </mml:math> from van der Waals corrected density functional theory calculations (2012) — 3 values [orchid_extraction]
• Thermodynamic evidence for phase transition in MoO2− (2007) — 1 values [orchid_extraction]
• On the Existence of a Metallic Molybdenum Oxide. (1954) — 1 values [orchid_extraction]