On the third-generation Calphad databases: An updated description of Mn
2015 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 252, no 10, 2199-2208 p.Article in journal (Refereed) Published
Aiming for better extrapolations and predictabilities of thermodynamic properties of materials, new thermodynamic models are implemented in the third-generation Calphad databases. In these models, each term contributing to the Gibbs energy has an explicit physical meaning. Furthermore, descriptions of thermodynamic properties of materials are valid from 0K up to high temperatures far above the melting point. As a starting point for the development of large self-consistent third-generation database, the new models in the present work are applied to the unary manganese system. Taking into account both the calculated first principles results and experimental data, thermodynamic model parameters are evaluated. Thermodynamic properties predicted using this description, agree very well with available data. The calculated properties vary smoothly in the whole temperature range, which is another important improvement compared to the second-generation databases.
Place, publisher, year, edition, pages
[Bigdeli, Sedigheh; Mao, Huahai; Selleby, Malin] KTH Royal Inst Technol, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden., 2015. Vol. 252, no 10, 2199-2208 p.
Calphad approach, manganese, thermodynamic assessment, thermodynamic database
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-176358DOI: 10.1002/pssb.201552203ISI: 000362722300008ScopusID: 2-s2.0-84943197727OAI: oai:DiVA.org:kth-176358DiVA: diva2:867047
QC 201511042015-11-042015-11-032015-11-04Bibliographically approved