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Comparison of empirical interatomic potentials for iron applied to radiation damage studies

Autor
Malerba, L.; Marinica, M.; Anento, N.; Björkas, C.; Nguyen, H.; Domain, C.; Djurabekova, F.; Olsson, P.; Nordlund, K.; Serra, A.; Terentyev, D.; Willaime, F.; Becquart, C.
Tipus d'activitat
Article en revista
Revista
Journal of nuclear materials
Data de publicació
2010-11-01
Volum
406
Número
1
Pàgina inicial
19
Pàgina final
38
DOI
https://doi.org/10.1016/j.jnucmat.2010.05.017 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/9062 Obrir en finestra nova
Resum
The performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them between themselves and with available experimental or, more often, density functional theory data. The quantities chosen for the comparison are of specific interest for radiation damage studies, i.e. they concern mainly properties of point-defects and their clusters, as well as dislocations. For completeness, an earlier, widely used (also...
Citació
Malerba, L. [et al.]. Comparison of empirical interatomic potentials for iron applied to radiation damage studies. "Journal of nuclear materials", 2010.
Grup de recerca
SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics

Participants

  • Malerba, L.  (autor)
  • Marinica, M.C.  (autor)
  • Anento Moreno, Napoleon  (autor)
  • Björkas, C.  (autor)
  • Nguyen, H.  (autor)
  • Domain, C.  (autor)
  • Djurabekova, F.  (autor)
  • Olsson, P.  (autor)
  • Nordlund, K.  (autor)
  • Serra Tort, Ana Maria  (autor)
  • Terentyev, Dimitry  (autor)
  • Willaime, F.  (autor)
  • Becquart, C.S.  (autor)