Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study

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Abstract

We used DFT calculations and a recently developed empirical potential for FeCr to study in detail the stability and mobility of single-SIA and SIA clusters in FeCr alloys of different concentrations, up to 15%Cr. We show that the presence of Cr creates local trapping configurations that can significantly reduce the mobility of single SIA and SIA clusters, thereby explaining a number of experimental observations. The obtained results provide quantitative estimates of this effect for different FeCr compositions.

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Original languageEnglish
Title of host publicationJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
Place of PublicationLaGrange Park, IL, United States
Publication statusPublished - Apr 2007
EventJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications - Monterey, CA, United States
Duration: 15 Apr 200719 Apr 2007

Conference

ConferenceJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
CountryUnited States
CityMonterey, CA
Period2007-04-152007-04-19

Keywords

  • Fe-Cr alloys, self-interstitials, interstitial clusters, mobility, atomistic computer simulation

ID: 80702