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3rd generation CALPHAD modelling of high-melting pure elements aided by ab initio calculations: case study on Mo
Univ Genoa, Dipartimento Chim & Chim Ind, Genoa, Italy.ORCID iD: 0009-0009-0352-5236
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures.ORCID iD: 0009-0005-0351-9216
Max Planck Inst Nachhaltige Mat, Dept Computat Mat Design, Dusseldorf, Germany; Univ Stuttgart, Inst Mat Sci, Stuttgart, Germany.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures. Thermo Calc Software AB, Råsundavägen 18, SE-16967 Solna, Sweden.
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2026 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 92, article id 102927Article in journal (Refereed) Published
Abstract [en]

A 3rd generation CALPHAD description for pure Mo is presented, with several approaches explored and the final optimized model parameters provided. The lattice stabilities of Mo are critically reviewed, and the inflectiondetection method is recommended for their estimation. Ab initio data are employed to train a machine learning potential, which is then used to support the determination of the instability temperature and the modelling of the liquid phase. The thermodynamic properties of the various phases are successfully described, demonstrating an overall good agreement with the experimental data, even at low temperatures. The unique characteristics of Mo, including significant electronic and anharmonic contributions, are addressed during the modelling. The Equal Entropy Criterion (EEC) is adopted to avoid solid phase stabilization above the melting point. Each modelling choice is thoughtfully discussed and analysed, providing a comprehensive overview of the current best practice for 3rd generation CALPHAD modelling of pure high-melting elements like Mo.

Place, publisher, year, edition, pages
Elsevier BV , 2026. Vol. 92, article id 102927
Keywords [en]
3rd generation, CALPHAD, Molybdenum, ab initio calculations, Instability temperature
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-379488DOI: 10.1016/j.calphad.2026.102927ISI: 001700568300001Scopus ID: 2-s2.0-105034478415OAI: oai:DiVA.org:kth-379488DiVA, id: diva2:2053504
Note

QC 20260424

Available from: 2026-04-16 Created: 2026-04-16 Last updated: 2026-04-24Bibliographically approved

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Larsson, FeliciaChen, QingSelleby, Malin

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