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
First-principles study of the behavior of O, N and C impurities in vanadium solids
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Show others and affiliations
2013 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 435, no 1-3, 71-76 p.Article in journal (Refereed) Published
Abstract [en]

Vanadium alloys are promising candidate for the structural materials of first-wall in future fusion reactor. In realistic vanadium alloys, there always exist some impurities (e.g. oxygen, nitrogen and carbon). To understand the microscopic behavior of these impurities, we investigated energetic and diffusion of O, N and C impurities as well as O-O/N-N/C-C interactions in pure vanadium using first-principles calculations. The O, N and C atoms prefer to occupy an octahedral interstitial site, and exhibit high diffusion barrier with 1.23 eV, 1.48 eV and 1.14 eV via diffusing between two neighboring octahedral interstitial sites, respectively. Such high barriers indicate that these impurities are hard to diffuse inside bulk vanadium. The corresponding diffusion coefficients as function of temperature were estimated using the Arrhenius diffusion equation. Our theoretical results provide the fundamental parameters for understanding the impurity effects in early stage of irradiation damage.

Place, publisher, year, edition, pages
2013. Vol. 435, no 1-3, 71-76 p.
Keyword [en]
Calculations, Diffusion, Fusion reactors, Partial differential equations, Transition metal alloys, Vanadium, Vanadium alloys
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-118192DOI: 10.1016/j.jnucmat.2012.12.022ISI: 000316827900011Scopus ID: 2-s2.0-84872294161OAI: oai:DiVA.org:kth-118192DiVA: diva2:605445
Note

QC 20130214

Available from: 2013-02-14 Created: 2013-02-13 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Li, Xiaoqing
By organisation
Applied Material Physics
In the same journal
Journal of Nuclear Materials
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 61 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