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
The effect of rhenium on the diffusion of small interstitial clusters in tungsten
Nucl Mat Sci Inst, SCK CEN, Boeretang 200, B-2400 Mol, Belgium..
Nucl Mat Sci Inst, SCK CEN, Boeretang 200, B-2400 Mol, Belgium..
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering.ORCID iD: 0000-0003-0562-9070
Nucl Mat Sci Inst, SCK CEN, Boeretang 200, B-2400 Mol, Belgium..
Show others and affiliations
2020 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 177, article id 109580Article in journal (Refereed) Published
Abstract [en]

In this work, we use atomistic simulations to investigate the mobility and stability of self-interstitial atom (SIA) clusters of size 1-5 in W-Re alloys. We apply molecular statics and molecular dynamics (MD) simulations to determine the dimensionality of diffusion of the clusters, the activation energy of translation and rotation, and the energy of dissociation. The results show a strong effect of Re on the diffusion properties of SIA clusters, but not on its stability. The diffusion mechanism of the single SIA changes from 1-D migration with on-site rotations to full 3-D diffusion on the MD time and length scale due to the addition of Re. Further, the mobility of the SIA clusters is greatly reduced by the addition of Re. The obtained results can be readily used to parameterize coarse grain models such as object kinetic Monte Carlo and rate theory models.

Place, publisher, year, edition, pages
ELSEVIER , 2020. Vol. 177, article id 109580
Keywords [en]
Tungsten, Self-interstitial cluster, Diffusion, Dissociation, Object kinetic Monte Carlo, Molecular dynamics
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-271739DOI: 10.1016/j.commatsci.2020.109580ISI: 000519576300039Scopus ID: 2-s2.0-85079164277OAI: oai:DiVA.org:kth-271739DiVA, id: diva2:1422627
Note

QC 20200408

Available from: 2020-04-08 Created: 2020-04-08 Last updated: 2020-04-08Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Messina, Luca

Search in DiVA

By author/editor
Messina, Luca
By organisation
Nuclear Engineering
In the same journal
Computational materials science
Other Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 10 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