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
Relation between thermal expansion and interstitial formation energy in Fe and Cr
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
2005 (English)In: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, Amsterdam: ELSEVIER , 2005, Vol. 228, 122-125 p.Conference paper, Published paper (Refereed)
Abstract [en]

By fitting a potential of modified Finnis-Sinclair type to the thermal expansion of ferromagnetic Fe and paramagnetic Cr, stability of the (I 10) self-interstitial atom is obtained. The resulting potentials are relatively hard, yielding high SIA formation energies. Less hard potentials give lower interstitial formation energy, but predict too small thermal expansion. We also show that the formation energy of the (I 11) SIA depends on distances in-between the 2nd and 3rd neighbour. By raising the value of the pair potential in this region, the energy difference with respect to the (110) configuration calculated with VASP in the PAW approximation can be reproduced.

Place, publisher, year, edition, pages
Amsterdam: ELSEVIER , 2005. Vol. 228, 122-125 p.
Series
Nuclear instruments & methods in physics research section b-beam interactions with materials and atoms, ISSN 0168-583X
Keyword [en]
Finnis-Sinclair potential, iron, chromium, thermal expansion
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-8806DOI: 10.1016/j.nimb.2004.10.032ISI: 000226669800020Scopus ID: 2-s2.0-11344289838OAI: oai:DiVA.org:kth-8806DiVA: diva2:14243
Conference
7th International Conference on Computer Simulation of Radiation Effects in Solids Helsinki, FINLAND, JUN 28-JUL 02, 2004
Note

QC 20101208

Available from: 2005-11-23 Created: 2005-11-23 Last updated: 2016-04-19Bibliographically approved
In thesis
1. Simulation of radiation damage in Fe and Fe-Cr
Open this publication in new window or tab >>Simulation of radiation damage in Fe and Fe-Cr
2005 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

Steel is an important structural material in nuclear reactors used for example in pressure vessels and fast reactor cladding. In reactor environments it has been observed that ferritic steels are more resistant to swelling than the austenitic steels typically used. Much effort has been put into developing basic models of FeCr alloys which can serve as model alloys for describing ferritic steels. As a result, a number of interatomic potentials for Fe and FeCr alloys exist today.

For the work in this thesis, basic material properties coming from experiments or ab initio calculations were used to fit interatomic potentials for Fe, Cr and FeCr implementing both the embedded atom method and the Finnis-Sinclair formalisms. The potentials were then validated by molecular dynamic calculations of material properties such as defect formation energies, migration energies and thermal expansion. Further studies of potential performance were carried out in simulations of radiation damage cascades and thermal aging.

The influence of the interatomic potential on the primary defect state in materials under irradiation was analyzed in a study comparing results obtained using four different potentials. The objective of the study was to find correlations between potential properties and the primary damage state produced in simulations of displacement cascades. The defect evolution and clustering during different cascade stages were also investigated to try to gain a better understanding of these processes.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. 38 p.
Series
Trita-FYS, ISSN 0280-316X ; 20005:61
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-503 (URN)91-7178-198-6 (ISBN)
Presentation
2005-11-25, Sal FR4, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20101208Available from: 2005-11-23 Created: 2005-11-23 Last updated: 2010-12-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopushttp://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TJN-4DVBX6H-5&_user=650348&_handle=V-WA-A-W-DU-MsSAYZA-UUW-U-AABCBBAZUV-AABWEAWVUV-VECDVEZDZ-DU-U&_fmt=summary&_coverDate=01%2F01%2F2005&_rdoc=24&_orig=browse&_srch=%23toc%235315%232005%23997719998%23557594!&_cdi=5315&view=c&_acct=C000034958&_version=1&_urlVersion=0&_userid=650348&md5=b3adef6fc2adff4f98d0e70e9b5721f5

Authority records BETA

Wallenius, JanOlsson, Pär

Search in DiVA

By author/editor
Wallenius, JanOlsson, PärLagerstedt, Christina
By organisation
Reactor Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 99 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