Simulation of thermal ageing and radiation damage in Fe–Cr

Janne Wallenius, Pär Olsson, Lorenzo Malerba, Dmitry Terentyev, Steven Van Dyck, Enrico Lucon

    Research outputpeer-review


    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.
    Original languageEnglish
    Pages (from-to)68-74
    JournalNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
    Issue number1
    StatePublished - Feb 2007

    Cite this