Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy
KTH, Skolan för teknikvetenskap (SCI), Fysik, Reaktorfysik.ORCID-id: 0000-0002-2381-3309
Visa övriga samt affilieringar
2014 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, nr 2, s. 024101-Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The influence of the local environment on vacancy and self-interstitial formation energies has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing an extensive set of first-principle calculations based on density functional theory. Chemical disorder has been considered by designing special quasirandom structures and four different collinear magnetic structures have been investigated in order to determine a relevant reference state to perform point defect calculations at 0 K. Two different convergence methods have also been used to characterize the importance of the method on the results. Although our fcc Fe-10Ni-20Cr would be better represented in terms of applications by the paramagnetic state, we found that the antiferromagnetic single-layer magnetic structure was the most stable at 0 K and we chose it as a reference state to determine the point defect properties. Point defects have been introduced in this reference state, i.e., vacancies and Fe-Fe, Fe-Ni, Fe-Cr, Cr-Cr, Ni-Ni, and Ni-Cr dumbbell interstitials oriented either parallel or perpendicular to the single layer antiferromagnetic planes. Each point defect studied was introduced at different lattice sites to consider a sufficient variety of local environments and analyze its influence on the formation energy values. We have estimated the point defect formation energies with linear regressions using variables which describe the local environment surrounding the point defects. The number and the position of Ni and Cr first nearest neighbors to the point defects were found to drive the evolution of the formation energies. In particular, Ni is found to decrease and Cr to increase the vacancy formation energy of the model alloy, while the opposite trends are found for the dumbbell interstitials. This study suggested that, to a first approximation, the first nearest atoms to point defects can provide reliable estimates of point defect formation energies.

Ort, förlag, år, upplaga, sidor
2014. Vol. 89, nr 2, s. 024101-
Nyckelord [en]
Cr-Ni Alloys, Spin-Density-Wave, Ab-Initio Calculations, Gamma-Iron, Functional Theory, Stainless-Steel, Ground-State, Cu Alloys, Fe, Metals
Nationell ämneskategori
Annan fysik
Identifikatorer
URN: urn:nbn:se:kth:diva-143063DOI: 10.1103/PhysRevB.89.024101ISI: 000332172500001Scopus ID: 2-s2.0-84893054646OAI: oai:DiVA.org:kth-143063DiVA, id: diva2:705574
Forskningsfinansiär
EU, FP7, Sjunde ramprogrammet, 232612
Anmärkning

QC 20140317

Tillgänglig från: 2014-03-17 Skapad: 2014-03-17 Senast uppdaterad: 2017-12-05Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextScopus

Personposter BETA

Olsson, Pär

Sök vidare i DiVA

Av författaren/redaktören
Olsson, Pär
Av organisationen
Reaktorfysik
I samma tidskrift
Physical Review B. Condensed Matter and Materials Physics
Annan fysik

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 106 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf