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.
Details
| Original language | English |
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| Title of host publication | Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications |
| Place of Publication | LaGrange Park, IL, United States |
| Publication status | Published - Apr 2007 |
| Event | Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications - Monterey, CA, United States Duration: 15 Apr 2007 → 19 Apr 2007 |
Conference
| Conference | Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications |
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| Country | United States |
| City | Monterey, CA |
| Period | 2007-04-15 → 2007-04-19 |
Keywords
- Fe-Cr alloys, self-interstitials, interstitial clusters, mobility, atomistic computer simulation
ID: 80702