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 threshold displacement energies in iron
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-2381-3309
2016 (English)In: Materials Research Letters, ISSN 2166-3831, Vol. 4, no 4, 219-225 p.Article in journal (Refereed) Published
Abstract [en]

The threshold displacement energy in iron is determined using ab initio molecular dynamics. This is the most fundamental input parameter for radiation damage assessments. The predictions agree well with the available experiments and provide a significantly lower average value for iron than the standard one. This result impacts radiation damage assessments in iron alloys and steels and especially so for dose estimations and conditions close to the threshold. The importance of using an appropriate description of the core and valence electrons is highlighted. Energy loss simulations provide important fitting parameters for improved interatomic potentials. IMPACT STATEMENT Ground-breaking ab initio calculations of the threshold displacement energies in iron show significant differences in the angular anisotropy and predicted average value with respect to previous literature.

Place, publisher, year, edition, pages
Taylor & Francis, 2016. Vol. 4, no 4, 219-225 p.
Keyword [en]
ab initio molecular dynamics, anisotropy, density functional theory, iron, Radiation damage
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-195307DOI: 10.1080/21663831.2016.1181680ISI: 000393113100006Scopus ID: 2-s2.0-84981744945OAI: oai:DiVA.org:kth-195307DiVA: diva2:1045766
Note

QC 20161110

Available from: 2016-11-10 Created: 2016-11-02 Last updated: 2017-03-02Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Olsson, Pär
By organisation
Reactor Physics
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 11 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