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Simulation of thermal ageing and radiation damage in Fe-Cr
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
2007 (English)In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, Vol. 255, no 1, 68-74 p.Article in journal (Refereed) Published
Abstract [en]

In recent years substantial progress has been made in the field of multi-scale modelling of radiation damage Fe-Cr alloy. Ab initio calculations have provided a description of point-defect properties for a large number of defect configurations. Empirical potentials for the alloy of EAM and 2nd moment tight binding type have been constructed that reproduce these formation energies, as well as the anomalous shift in sign of mixing enthalpy at a Cr concentration of about 10%. Applying the potentials in simulation of interstitial cluster transport, it has been found that cluster diffusion coefficients have shallow minima corresponding to experimentally measured minima in swelling rates of Fe-Cr alloys. Kinetic Monte Carlo simulation of thermal ageing further show that these potentials correctly reproduce the formation modes of the alpha-prime phase for Cr concentrations above 9%. The present paper is a review of methods used and results achieved within the last couple of years.

Place, publisher, year, edition, pages
2007. Vol. 255, no 1, 68-74 p.
Keyword [en]
multi-scale modelling, radiation damage, Fe-Cr, computer-simulation, molecular-dynamics, irradiation creep, phase-separation, alpha-iron, alloys, chromium, transition, metals, impurities
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-16501DOI: 10.1016/j.nimb.2006.11.063ISI: 000245336700015ScopusID: 2-s2.0-33847055080OAI: diva2:334543

QC 20150727

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2015-07-27Bibliographically approved

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