Abstract
We present empirical potential and Density Functional Theory calculations on self-interstitial clusters in Fe with non-standard configuration which are characterized by non-parallel dumbbells and di-interstitials consisting of three atoms sharing one lattice site. Both types of clusters lie on {111} planes and can be combined into larger clusters. Both empirical potential and Density Functional Theory calculations indicate that the formation energies of these alternative structures are not much higher than or as high as those of the standard interstitial clustermost stable configurations. The interstitial clusters were observed to remain in these The alternative cluster configurationss proved stable for substantial periods of time during empirical- potential molecular dynamics simulations. They will therefore impact interstitial cluster migration significantly, in that clusters will be trapped in these energy minima for substantial periods of time. The transformation mechanism betweenof these alternative configurationlusters to and the standard oneconfigurations is discussed.
Original language | English |
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Title of host publication | Proceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications |
Place of Publication | LaGrange Park, IL, United States |
State | Published - Apr 2007 |
Event | Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications - Monterey, CA 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/Territory | United States |
City | Monterey, CA |
Period | 2007-04-15 → 2007-04-19 |