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Modelling of Radiation Damage in Fe-Cr Alloys
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2008 (English)In: EFFECTS OF RADIATION ON MATERIALS: 23RD INTERNATIONAL SYMPOSIUM / [ed] Lott, RG; Busby, JT, 2008, Vol. 1492, 159-176 p.Conference paper (Refereed)
Abstract [en]

High-Cr ferritic/martensitic steels are being considered as structural materials for a large number of future nuclear applications, from fusion to accelerator-driven systems and GenIV reactors. Fe-Cr alloys can be used as model materials to investigate some of the mechanisms governing their microstructure evolution under irradiation and its correlation to changes in their macroscopic properties. Focusing on these alloys, we show an example of how the integration of computer simulation and theoretical models can provide keys for the interpretation of a host of relevant experimental observations. In particular we show that proper accounting for two basic features of these alloys, namely, the existence of a fairly strong attractive interaction between self-interstitials and Cr atoms and of a mixing enthalpy that changes sign from negative to positive around 8 to 10 % Cr, is a necessary and, to a certain extent, sufficient condition to rationalize and understand their behavior under irradiation. These features have been revealed by ab initio calculations, are supported by experimental evidence, and have been adequately transferred into advanced empirical interatomic potentials, which have been and are being used for the simulation of damage production, defect behavior, and phase transformation in these alloys. The results of the simulations have been and are being used to parameterize models capable of extending the description of radiation effects to scales beyond the reach of molecular dynamics. The present paper intends to highlight the most important achievements and results of this research activity.

Place, publisher, year, edition, pages
2008. Vol. 1492, 159-176 p.
, American Society for Testing and Materials Special Technical Publications, ISSN 1040-1695 ; 1492
Keyword [en]
multiscale modelling, radiation damage, FeCr alloys
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-62846DOI: 10.1520/STP46571SISI: 000262627400012ScopusID: 2-s2.0-63049090049ISBN: 978-0-8031-3421-8OAI: diva2:481221
Effects of Radiation on Materials: 23rd International Symposium; San Jose, CA; 13 June 2006 through 15 June 2006
QC 20120305Available from: 2012-01-20 Created: 2012-01-20 Last updated: 2012-03-05Bibliographically approved

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