Interatomic potentials for simulating radiation damage effects in metals

Kai Nordlund; Sergei L. Dudarev

doi:10.1016/j.crhy.2007.10.012

Interatomic potentials for simulating radiation damage effects in metals
[Potentiels interatomiques pour la simulation des effets du dommage d'irradiation dans les métaux]

Kai Nordlund ¹ ; Sergei L. Dudarev ^2,³

¹ Association EURATOM/TEKES, Accelerator Laboratory, P.O. Box 43, FI-00014 University of Helsinki, Finland
² EURATOM/UKAEA Fusion Association, Culham Science Centre, Oxfordshire OX14 3DB, UK
³ Department of Physics, Imperial College, Exhibition Road, London SW7 2AZ, UK

Comptes Rendus. Physique, Materials subjected to fast neutron irradiation, Volume 9 (2008) no. 3-4, pp. 343-352.

Résumé
Abstract

Ce papier est une revue critique des développements récents dans le domaine des potentiels interatomiques semi-empiriques utilisés pour les simulations de dynamique moléculaire. Une attention particulière est donnée aux exigences et critères que doivent respecter les simulations des effets du dommage d'irradiation dans les métaux. Nous discutons notamment l'adéquation des potentiels à la simulation d'un grand nombre d'atomes, le rôle des excitations électroniques et des pertes d'énergie des électrons ainsi que la contribution de la dynamique des degrés de liberté internes des atomes, par exemple les excitations magnétiques.

We critically review the recent developments in the field of semi-empirical interatomic potentials for molecular dynamics simulations, with particular emphasis on the requirements and criteria associated with the simulations of radiation damage effects in metals. We address a range of issues including the suitability of potentials for large-scale simulations, the role of electronic excitations and electron energy losses, and the part played by the dynamics of internal degrees of freedom of atoms, for example magnetic excitations.

Publié le : 2008-03-03

DOI : 10.1016/j.crhy.2007.10.012

Keywords: Neutron irradiation, Radiation damage
Mots-clés : Irradiation par neutrons, Dommage d'irradiation

Affiliations des auteurs :

Kai Nordlund ¹ ; Sergei L. Dudarev ^{2, 3}

¹ Association EURATOM/TEKES, Accelerator Laboratory, P.O. Box 43, FI-00014 University of Helsinki, Finland
² EURATOM/UKAEA Fusion Association, Culham Science Centre, Oxfordshire OX14 3DB, UK
³ Department of Physics, Imperial College, Exhibition Road, London SW7 2AZ, UK

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     title = {Interatomic potentials for simulating radiation damage effects in metals},
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     publisher = {Elsevier},
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     year = {2008},
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     language = {en},
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Kai Nordlund; Sergei L. Dudarev. Interatomic potentials for simulating radiation damage effects in metals. Comptes Rendus. Physique, Materials subjected to fast neutron irradiation, Volume 9 (2008) no. 3-4, pp. 343-352. doi : 10.1016/j.crhy.2007.10.012. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2007.10.012/

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