Stability of uncommon interstitial clusters in Fe

Research output: Contribution to report/book/conference proceedingsIn-proceedings paper

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Stability of uncommon interstitial clusters in Fe. / Terentyev, Dmitry; Malerba, Lorenzo; Klaver, Peter; Willaime, François; Bonny, Giovanni (Peer reviewer).

Proceedings of the 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 proceedingsIn-proceedings paper

Harvard

Terentyev, D, Malerba, L, Klaver, P, Willaime, F & Bonny, G 2007, Stability of uncommon interstitial clusters in Fe. in Proceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications. LaGrange Park, IL, United States, Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications, Monterey, CA, United States, 2007-04-15.

APA

Terentyev, D., Malerba, L., Klaver, P., Willaime, F., & Bonny, G. (2007). Stability of uncommon interstitial clusters in Fe. In Proceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications LaGrange Park, IL, United States.

Vancouver

Terentyev D, Malerba L, Klaver P, Willaime F, Bonny G. Stability of uncommon interstitial clusters in Fe. In Proceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications. LaGrange Park, IL, United States. 2007

Author

Terentyev, Dmitry ; Malerba, Lorenzo ; Klaver, Peter ; Willaime, François ; Bonny, Giovanni. / Stability of uncommon interstitial clusters in Fe. Proceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications. LaGrange Park, IL, United States, 2007.

Bibtex - Download

@inproceedings{21dc423d3702408eaf0d74918ea0c4e0,
title = "Stability of uncommon interstitial clusters in Fe",
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.",
keywords = "simulation, radiation damage, Fe, self-interstitial clusters",
author = "Dmitry Terentyev and Lorenzo Malerba and Peter Klaver and Fran{\cc}ois Willaime and Giovanni Bonny",
note = "Score = 1",
year = "2007",
month = "4",
language = "English",
booktitle = "Proceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications",

}

RIS - Download

TY - GEN

T1 - Stability of uncommon interstitial clusters in Fe

AU - Terentyev, Dmitry

AU - Malerba, Lorenzo

AU - Klaver, Peter

AU - Willaime, François

A2 - Bonny, Giovanni

N1 - Score = 1

PY - 2007/4

Y1 - 2007/4

N2 - 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.

AB - 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.

KW - simulation

KW - radiation damage

KW - Fe

KW - self-interstitial clusters

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_83821

UR - http://knowledgecentre.sckcen.be/so2/bibref/4514

M3 - In-proceedings paper

BT - Proceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications

CY - LaGrange Park, IL, United States

ER -

ID: 151705