Research output: Contribution to report/book/conference proceedings › In-proceedings paper › peer-review
Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study. / Terentyev, Dmitry; Malerba, Lorenzo; Klaver, Peter; Olsson, Pär; Bonny, Giovanni (Peer reviewer).
Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications. LaGrange Park, IL, United States, 2007.Research output: Contribution to report/book/conference proceedings › In-proceedings paper › peer-review
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TY - GEN
T1 - Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study
AU - Terentyev, Dmitry
AU - Malerba, Lorenzo
AU - Klaver, Peter
AU - Olsson, Pär
A2 - Bonny, Giovanni
N1 - Score = 1
PY - 2007/4
Y1 - 2007/4
N2 - 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.
AB - 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.
KW - Fe-Cr alloys
KW - self-interstitials
KW - interstitial clusters
KW - mobility
KW - atomistic computer simulation
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_83819
UR - http://knowledgecentre.sckcen.be/so2/bibref/4513
M3 - In-proceedings paper
BT - Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
CY - LaGrange Park, IL, United States
T2 - Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
Y2 - 15 April 2007 through 19 April 2007
ER -
ID: 80702