kth.sePublications KTH
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
First-Principles Calculations of Elastic and Thermodynamic Properties for Multi-component Co-based Superalloys
Institute Materials Physics, Helmholtz-Zentrum Hereon, Max-Planck-Str. 1, 21502, Geesthacht, Germany.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-2845-8043
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-4041-713X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-6482-1404
Show others and affiliations
2023 (English)In: Metallurgical and Materials Transactions. A, ISSN 1073-5623, E-ISSN 1543-1940, Vol. 54, no 5, p. 1635-1648Article in journal (Refereed) Published
Abstract [en]

First-principles calculations were performed to investigate the elastic and thermodynamic properties for multi-component Co-based superalloy systems and explored the effect of alloying on stabilizing the γ′ phase. First, the comparisons were carried out for the γ′ phase in Co3(Al,TM) (TM being transition metals) and Ni3Al systems between the present computational results using the EMTO-CPA method and other available DFT calculations as well as experimental data. The lattice parameters, elastic constants, and Debye temperatures are consistent with experimental results and other calculations. The predicted thermodynamic properties, e.g., the Gibbs free energy, excess entropy, and linear thermal expansion coefficient, agree well with CALPHAD results, experimental results, and other available first-principles calculations. A combination of EMTO-CPA method and Debye–Grüneisen model is utilized in this work to ensure that the alloying effect on the stability of the γ′ phase in a multi-component Co-based system is captured efficiently. This could open the path for designing novel multi-component Co-based alloys based on first-principles calculation. To demonstrate this, predictions for the properties of multicomponent systems were undertaken. Our results show that Ni aids in the stabilization of the (CoNi)3(Al, Mo, Nb) phase. Graphical Abstract: [Figure not available: see fulltext.]

Place, publisher, year, edition, pages
Springer Nature , 2023. Vol. 54, no 5, p. 1635-1648
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-328844DOI: 10.1007/s11661-022-06891-zISI: 000894408700002Scopus ID: 2-s2.0-85143297300OAI: oai:DiVA.org:kth-328844DiVA, id: diva2:1779619
Note

QC 20260326

Available from: 2023-07-04 Created: 2023-07-04 Last updated: 2026-03-26Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Li, WeiLi, ChangleLu, SongVitos, Levente

Search in DiVA

By author/editor
Li, WeiLi, ChangleLu, SongVitos, Levente
By organisation
Materials Science and Engineering
In the same journal
Metallurgical and Materials Transactions. A
Metallurgy and Metallic Materials

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 316 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf