kth.sePublications
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 modeling of solute effects on thermal properties of nickel alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0002-4408-9698
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-8348-1633
2021 (English)In: Materials Today Communications, ISSN 2352-4928, Vol. 28, article id 102551Article in journal (Refereed) Published
Abstract [en]

The effects of Cr and W on high-temperature properties of Ni-based alloys are derived from first-principles calculations combined with a quasi-harmonic Debye model. The modeling procedure integrates all contributions from electronic excitations, magnetic fluctuations and lattice vibrations. The predicted lattice parameter and thermal expansion coefficient agree well with available reference values. The temperature dependence of elastic moduli for Ni-Cr alloys is described satisfactorily. Debye temperature has been calculated to show a strong volume dependence but a weak temperature dependence. A close relationship between the concentration dependence of elastic moduli and the volume dependence of Debye temperature, and thus the vibrational free energy, has been established. Besides, the softening of elastic moduli with increasing temperature is shown to be a result of thermal expansion which mainly comes from lattice vibrations. Therefore, lattice vibrations affect both temperature and concentration dependencies of elastic properties at elevated temperatures. With the help of Labusch-Nabarro model, solid solution hardening caused by Cr and W solutes in Ni has been analyzed. Moreover, the presence of solute atoms increases elastic anisotropy. The effects of Cr or W additions on the thermodynamic properties are found to be small compared to the effect of temperature.

Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 28, article id 102551
Keywords [en]
Ni-Cr solid solutions, Ni-W solid solutions, Thermodynamic properties, Elastic anisotropy, Quasi-harmonic Debye model, ab initio calculations
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-303364DOI: 10.1016/j.mtcomm.2021.102551ISI: 000696950500006Scopus ID: 2-s2.0-85109133543OAI: oai:DiVA.org:kth-303364DiVA, id: diva2:1603476
Note

QC 20211015

Available from: 2021-10-15 Created: 2021-10-15 Last updated: 2022-06-25Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Zhang, JingKorzhavyi, Pavel A.He, Junjing

Search in DiVA

By author/editor
Zhang, JingKorzhavyi, Pavel A.He, Junjing
By organisation
PropertiesMaterials Science and Engineering
In the same journal
Materials Today Communications
Metallurgy and Metallic Materials

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 23 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