Now showing items 1-3 of 3

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

    Becquart, C.S.; Willaime, F.; Terentyev, Dimitry; Serra Tort, Ana María; Nordlund, K.; Malerba, L.; Marinica, M.C.; Anento Moreno, Napoleón; Björkas, C.; Nguyen, H.; Domain, C.; Djurabekova, F.; Olsson, P. (2010)
    Article
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    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 ...
  • Interaction of carbon with vacancy and self-interstitial atom clusters in alpha-iron studied using metallic-covalent interatomic potential 

    Terentyev, Dimitry; Anento Moreno, Napoleón; Serra Tort, Ana María; Jansson, Ville; Khater, Hassan; Bonny, Giovanni (2011-01-31)
    Article
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    The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice ...
  • Structure and strength of (1 1 0) tilt grain boundaries in bcc Fe: an atomistic study 

    Terentyev, Dimitry; He, X.; Serra Tort, Ana María; Kuriplach, J. (2010-08)
    Article
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    In this work we study a set of $\left<{1\:1\:0}\right>$ tilt grain boundaries (GB) with a misorientation angle varied from 26º to 141º by applying atomistic calculations in α-Fe. A set of different interatomic potentials ...