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
Self-trapping of carbon atoms in alpha '-Fe during the martensitic transformation: A qualitative picture from ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 14, 144106- p.Article in journal (Refereed) Published
Abstract [en]

Strain-induced and chemical interactions of interstitial carbon atoms in bcc or alpha-Fe are obtained in first-principles calculations. Subsequent Monte Carlo simulations show that at low temperatures, carbon atoms prefer to occupy at least two different octahedral sublattices, which is due to quite strong attractive interactions of carbon atoms at the corresponding coordination shells. The direct total-energy calculations of one of the obtained ordered structures with composition Fe16C2, show that it is more stable than the predicted earlier structure with the same composition but carbon atoms occupying only one octahedral sublattice. This indicates that the long-existing thermodynamic mean-field theory of ordering of carbon in alpha-Fe assuming strong preference of carbon atoms to occupy only one octahedral sublattice is deficient. It is shown that the presence of carbon atoms only at one octahedral sublattice in the experimentally observed martensitic phase, alpha'-Fe, is a self-trapping effect. It occurs during a displacive martensitic transformation from gamma- to alpha-Fe, which kinematically transfers the carbon atoms from a single fcc octahedral sublattice to one of three octahedral sublattices, where they appear to be locked by a consequent tetragonal distortion minimizing elastic energy of the phase. The latter creates a strong preference for carbon atoms to be only at one already occupied octahedral sublattice preventing them from further distribution over the other sublattices.

Place, publisher, year, edition, pages
2014. Vol. 90, no 14, 144106- p.
National Category
Materials Engineering Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-156113DOI: 10.1103/PhysRevB.90.144106ISI: 000343772900002Scopus ID: 2-s2.0-84908215012OAI: oai:DiVA.org:kth-156113DiVA: diva2:777902
Funder
Swedish Research CouncilVinnova
Note

QC 20150109

Available from: 2015-01-09 Created: 2014-11-21 Last updated: 2017-12-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ruban, Andrei V.
By organisation
Multiscale Materials Modelling
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Materials EngineeringPhysical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 16 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