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Carbon impurity dissolution and migration in bcc Fe-Cr: First-principles calculations
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Power Safety.
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 9Article in journal (Refereed) Published
Abstract [en]

First-principles density-functional theory calculations for C solution enthalpies, H-sol, and diffusion activation enthalpies, H-diff, in body-centered-cubic Fe and Cr are presented. The results for C in Fe compare well with experiments, provided that the effect of magnetic disordering is accounted for. Likewise, in Cr, the calculated Hsol and Hdiff agree well with available experiments. In both materials, the deviation between calculated enthalpies and critically assessed experimental enthalpies are less than 0.05 eV. Further, first-principles calculations for the interaction energies between a solute (e.g., a Cr atom in bcc Fe) and an interstitial C atom are presented. The results are in conflict with those inferred from internal friction (IF) experiments in disordered Fe-Cr-C alloys. A simple model of C relaxation in disordered Fe-Cr is used to compare theoretical and experimental IF curves directly. The results suggest that a more extensive study of the energetic, thermodynamic, and kinetic aspects of C migration in Fe-Cr is needed.

Place, publisher, year, edition, pages
2008. Vol. 78, no 9
Keyword [en]
augmented-wave method, molecular-dynamics, alloys, solubility, chromium, metals, transition, cementite, carbides, energy
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-17858DOI: 10.1103/PhysRevB.78.094110ISI: 000259689700035Scopus ID: 2-s2.0-53849091372OAI: oai:DiVA.org:kth-17858DiVA: diva2:335903
Note

QC 20100525

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Wallenius, Janne

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