First-principles calculations and thermodynamic modeling of the Ni–Mo system

S.H. Zhou, Y. Wang, C. Jiang, J.Z. Zhu, L.-Q. Chen, Z.-K. Liu

Materials Science and Engineering: A 397 (1-2) 288-296 (2005) · Elsevier BV

DOI: 10.1016/j.msea.2005.02.037

Data: JSON record · id doi:10.1016/j.msea.2005.02.037 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 62 released values
• assessment behind a TDB file: MoNi-05Zho.tdb (Mo–Ni)

Systems

Mo, Ni, Mo–Ni

Evidence in ORCHID

62 values read from this paper (61 accepted), from 2 tables and 0 text passages.

ESPEI datasets derived: 4 (derived/invariant-brackets/MO-NI/MoNi-05Zho.zpf-00.json …).

Phase-registry phases citing it: phase:mo-ni:bcc-a2, phase:mo-ni:d0a-ii-ni3x, phase:mo-ni:d0a-ni3x, phase:mo-ni:d1a-ni4x, phase:mo-ni:fcc-a1, phase:mo-ni:hcp-a3, phase:mo-ni:liquid, phase:mo-ni:moni, phase:mo-ni:moni2, phase:mo-ni:ni8x

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 89 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (23)

• Integration of first-principles calculations, calphad modeling, and phase-field simulations (2007) [crossref_reference_list]
• Phase Equilibria Among A1/TCP/GCP Phases and Microstructure Formation in Ni–Cr–Mo System at Elevated Temperatures (2020) [crossref_reference_list]
• Experimental and Computational Study of Diffusion Mobilities for fcc Ni-Cr-Mo Alloys (2015) [crossref_reference_list]
• Experimental Investigation of Intermetallics and Phase Equilibria in the Hf-Mo-Ni System at 1100 °C and 950 °C (2021) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Experimental Investigation and CALPHAD Assessment of the Eutectic Trough in the System NiAl-Cr-Mo (2016) [crossref_reference_list]
• Solution-based thermodynamic modeling of the Ni–Ta and Ni–Mo–Ta systems using first-principle calculations (2009) [crossref_reference_list]
• Solution-based thermodynamic modeling of the Ni–Al–Mo system using first-principles calculations (2014) [crossref_reference_list]
• Thermodynamic description of the Ni-Mo-W system and interdiffusion study of its fcc phase (2018) [crossref_reference_list]
• Thermodynamic modeling of the Mo–Ni system (2018) [crossref_reference_list]
• Combined experimental and CALPHAD investigation of equimolar AlCoCrFeNiX (X=Mo,Ta,W) High-Entropy Alloys (2024) [crossref_reference_list]
• Experimental investigation and thermodynamic description of the Ni-Mo-Y ternary system (2024) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Liquidus projection of the Mo-Ni-Si ternary system (2027) [crossref_reference_list]
• Thermodynamic assessment of Mo-Ni-Ti ternary system by coupling first-principle calculations with CALPHAD approach (2010) [crossref_reference_list]
• Experimental investigation and thermodynamic re-assessment of the Al–Mo–Ni system (2016) [crossref_reference_list]
• Thermodynamic description of the Hf–Mo–Ni system with experimental determination for phase stability of NiHf3 and phase diagram (2025) [crossref_reference_list]
• Reassessment of the Ni–V system and a new thermodynamic modeling of the Mo–Ni–V system (2018) [crossref_reference_list]
• Thermodynamic modeling of the Al–Cr–Mo–Ni system (2023) [crossref_reference_list]
• Experimental and calculation approach for phase equilibria among γ/TCP/GCP oP6 phases at elevated temperatures (2021) [crossref_reference_list]
• Melting diagram of the Mo–Ni–B system within the Mo–MoB–Mo3Ni10B11–Ni2B–Ni area​ (2026) [crossref_reference_list]
• Melting diagram of the Mo–Ni–B system,within the Mo–MoB–Mo3Ni10B11–Ni2B–Ni area (2026) [crossref_reference_list]
• Mo-Ni-Ta Ternary Phase Diagram Evaluation (2024) [crossref_reference_list]

References (Crossref, publisher-deposited) (10)

• Observation of Ni8Mo ordered phase in Ni-Mo alloys (1985) [crossref_reference_list]
• Experimental study and thermodynamic assessment of the Ni-Mo-Ta ternary system (1999) [crossref_reference_list]
• A calorimetric study of intermediate phases in iron +, cobalt +, and nickel + molybdenum (1975) [crossref_reference_list]
• A thermodynamic evaluation of the Mo-Ni system (1990) [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]
• Structural stability of Ni–Mo compounds from first-principles calculations (2005) [crossref_reference_list]
• Calculated phase diagram of the Ni–Mo–B ternary system (2001) [crossref_reference_list]
• A study of the Al-rich region of the Al–Ni–Mo alloy system (2002) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]

Cites (values carry this citation) (3)

• Structural stability of Ni–Mo compounds from first-principles calculations (2005) — 14 values [orchid_extraction]
• Observation of Ni8Mo ordered phase in Ni-Mo alloys (1985) — 1 values [orchid_extraction]
• Determination of the Phase Diagram of the Molybdenum-Nickel System Using Diffusion Couples and Equilibrated Alloys (1973) — 1 values [orchid_extraction]

TDB files modelling its system (2)

• tdb:MoNi-05Zho.tdb [orchid_literature_model_link]
• tdb:MoNi-05Zho.tdb [sgte_tdb_header]

Reassessed by (1)

• Thermodynamic modeling of the Mo–Ni system (2018) [citation+same-system]

Reassesses (cites an earlier assessment of the same system) (3)

• Experimental study and thermodynamic assessment of the Ni-Mo-Ta ternary system (1999) [citation+same-system]
• A thermodynamic evaluation of the Mo-Ni system (1990) [citation+same-system]
• Calculated phase diagram of the Ni–Mo–B ternary system (2001) [citation+same-system]

Data papers used (3)

• Structural stability of Ni–Mo compounds from first-principles calculations (2005) — 14 values [orchid_extraction]
• Observation of Ni8Mo ordered phase in Ni-Mo alloys (1985) — 1 values [orchid_extraction]
• Determination of the Phase Diagram of the Molybdenum-Nickel System Using Diffusion Couples and Equilibrated Alloys (1973) — 1 values [orchid_extraction]