Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • 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
Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Mat Ctr Leoben Forsch GmbH, Austria.
Show others and affiliations
2016 (English)In: INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, ISSN 0263-4368, Vol. 60, 75-81 p.Article in journal (Refereed) Published
Abstract [en]

The influence of all transition element dopants on grain boundary (GB) cohesion in both W and Mo is investigated by means of high throughput density functional theory (DFT) calculations. We present site specific segregation energies to GBs and free surfaces (FS) of W and Mo and evaluate the strength of embrittlement of the individual solutes. The segregation properties for a consistent set of solutes allow an unprecedented comparison to previous DFT data and phenomenological models for segregation. Our OFT data show that the trends are very similar in W and Mo for the different solutes, while the comparison with available phenomenological models highlights the limits of band-filling and elastic models for GB segregation and strengthening.

Place, publisher, year, edition, pages
2016. Vol. 60, 75-81 p.
Keyword [en]
DFT, GB cohesion, Segregation, Transition elements
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-192964DOI: 10.1016/j.ijrmhm.2016.07.003ISI: 000382272400009Scopus ID: 2-s2.0-84978796138OAI: oai:DiVA.org:kth-192964DiVA: diva2:1010285
Note

QC 20161003

Available from: 2016-10-03 Created: 2016-09-23 Last updated: 2016-10-03Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ruban, Andrei
By organisation
Materials Science and Engineering
Metallurgy and Metallic Materials

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 4 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • 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