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Atomistic modelling of the Fe-Cr-C system
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
2011 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 415, no 3, 316-319 p.Article in journal (Refereed) Published
Abstract [en]

For the purpose of modelling the impact of carbon on radiation damage phenomena in steels, we have performed an extensive set of first principle calculations on the Fe-Cr-C system. The calculated solution and diffusion enthalpies of carbon in iron and in chromium agree well with experimental data, as do the relative formation energies of mono-carbides, cementite. Flagg and M(23)C(6) carbides. Our data further indicate that interstitial carbon is attracted to a solute iron atom in bcc chromium, while the reaction between carbon and a solute chromium atom in bcc iron is repulsive. An empirical potential fitted to data for iron carbides is capable of reproducing melting behaviour of cementite, while the predicted interaction with point defects agrees less well with DFT data than a potential recently published by Hepburn and Ackland.

Place, publisher, year, edition, pages
2011. Vol. 415, no 3, 316-319 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-45291DOI: 10.1016/j.jnucmat.2011.04.034ISI: 000295442400014Scopus ID: 2-s2.0-80052029975OAI: oai:DiVA.org:kth-45291DiVA: diva2:452233
Note
QC 20111028Available from: 2011-10-28 Created: 2011-10-28 Last updated: 2017-12-08Bibliographically approved

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