Molecular dynamics and Metropolis Monte Carlo studies with embedded-atom-method potentials in Fe-Cr alloys

Lorenzo Malerba, Giovanni Bonny, Dmitry Terentyev, Evgeni Zhurkin, Marc Hou, Katharina Vörtler, Kai Nordlund, Christophe Domain, Emma Del Rio, Nicolas Castin

    Research outputpeer-review

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    Abstract

    This report includes and reviews all work performed within WP4 in Getmat, using atomic-level computer simulations with embedded-atom-method (EAM) type interatomic potentials (namely using molecular dynamics and Metropolis Monte Carlo techniques) to address the following fundamental questions concerning Fe-Cr alloys: 1. Is the primary damage produced in displacement cascades influenced by the Cr content? If so, how? 2. Does Cr change the stability of radiation-produced defects? 3. Is the diffusivity of cascade-produced defects changed by Cr content? 4. How do Cr atoms redistribute under irradiation inside the material under the action of thermodynamic driving forces and radiation-defect fluxes? 5. Does Cr influence the glide of dislocations? If so, how? 6. Does Cr influence the interaction between dislocations and radiation-produced defects? The answers that can be given so far to these questions are contained in the report.
    Original languageEnglish
    PublisherSCK CEN
    Number of pages58
    Volume1
    Edition0
    StatePublished - Oct 2011

    Publication series

    NameSCK•CEN Reports
    PublisherStudiecentrum voor Kernenergie
    No.BLG-1081

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