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  • Interaction of < 100 > loops with carbon atoms and < 100 > dislocations in BCC Fe: an atomistic study

     Terentyev, D; Anento Moreno, Napoleon; Serra Tort, Ana Maria
    Journal of nuclear materials
    Date of publication: 2012-01
    Journal article

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  • Interaction of dislocations with carbon-decorated dislocation loops in bcc Fe: An atomistic study

     Terentyev, D; Anento Moreno, Napoleon; Serra Tort, Ana Maria
    Journal of physics: condensed matter
    Date of publication: 2012-11-14
    Journal article

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  • Interaction of carbon with vacancy and self-interstitial atom clusters in alpha-iron studied using metallic-covalent interatomic potential

     Terentyev, Dimitry; Anento Moreno, Napoleon; Serra Tort, Ana Maria; Jansson, Ville; Khater, Hassan A.; Bonny, Giovanni
    Journal of nuclear materials
    Date of publication: 2011-01-31
    Journal 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 defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon–vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called ‘metallic-covalent bonding’ interatomic model for the Fe–C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy–carbon clusters; (ii) the interaction of octahedral carbon with $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$ loops; (iii) possibility of the dynamic drag of carbon by $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$loops and (iv) the interaction of $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$ loops with the most stable vacancy–carbon clusters expected to occur under irradiation. Finally, we have shown that carbon–vacancy complexes act as strong traps for $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$ loops.

  • Atomistic study of multimechanism diffusion by self-interstitial defects in ¿-Fe

     Anento Moreno, Napoleon; Serra Tort, Ana Maria; Osetsky, Yuri N.
    Modeling and simulation in materials science and engineering
    Date of publication: 2010
    Journal article

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    We present the results of an extensive molecular dynamics study of selfinterstitial atom (SIA) clusters containing up to 37 defects over a wide range of temperatures in iron. A long simulation time and high statistics of defect jumps allowed a detailed treatment of the data to be performed. Diffusion exhibits a change in mechanism from three-dimensional to one-dimensional for clusters of 4–7 SIAs. Stable sessile configurations present in the diffusion process are described and their influence on the diffusion parameters is discussed. Diffusion coefficients, correlation factors estimated, and mechanisms observed, are compared with previously published results, and the influence of the interatomic potential is considered.

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

     Malerba, L.; Marinica, M.C.; Anento Moreno, Napoleon; Björkas, C.; Nguyen, H.; Domain, C.; Djurabekova, F.; Olsson, P.; Nordlund, K.; Serra Tort, Ana Maria; Terentyev, D.; Willaime, F.; Becquart, C.S.
    Journal of nuclear materials
    Date of publication: 2010-11-01
    Journal 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 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 within the Project) iron potential is included in the comparison exercise as well. This exercise allows conclusions to be drawn about the reliability of the available potentials, while providing a snapshot of the state-of-the-art concerning fundamental properties of iron, thereby being also useful as a kind of handbook and as a framework for the validation of future semi-empirical interatomic potentials for iron. It is found that Mendelev-type potentials are currently the best choice in order to "extend density functional theory" to larger scales and this justifies their widespread use, also for the development of iron alloy potentials. However, a fully reliable description of self-interstitial atom clusters and dislocations with interatomic potentials remains largely an elusive objective, that calls for further effort within the concerned scientific community.

  • INTERACIÓN DE DEFECTOS. INFLUENCIA DE IMPUREZAS EN LA ESTABILIDAD Y MOVILIDAD DE DEFECTOS EN METALES

     Anento Moreno, Napoleon; Puigvi Burniol, Maria Angeles; Serra Tort, Ana Maria
    Participation in a competitive project

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  • PREDICTION OF THE EFFECTS OF RADIATION FOR REACTOR PRESSURE VESSEL AND IN-CORE MATERIALS USING MULTI-SCALE MODELLING - 60 YEARS FORE

     Anento Moreno, Napoleon; Puigvi Burniol, Maria Angeles; Serra Tort, Ana Maria
    Participation in a competitive project

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  • Interaction of a single interstitial atom with small clusters of self interstitials in alpha-Fe

     Anento Moreno, Napoleon; Serra Tort, Ana Maria
    Journal of nuclear materials
    Date of publication: 2008-01
    Journal article

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  • Molecular dynamics simulations of collective motions in binary liquids

     Anento Moreno, Napoleon; Padro Cardenas, Joan Angel; Alcaraz Sendra, Olga; Trullàs Simó, Joaquim
    Molecular simulation
    Date of publication: 2003-06
    Journal article

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  • Molecular dynamics simulation of collective motions in binary liquids

     Anento Moreno, Napoleon; Padro Cardenas, Joan Angel; Alcaraz Sendra, Olga; Trullàs Simó, Joaquim
    Molecular simulation
    Date of publication: 2003-06
    Journal article

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    Collective dynamic properties of different kind of binary liquid mixtures have been investigated by molecular dynamics simulation. The study includes both the longitudinal and the transverse current spectra in simple liquid alloys, 1:1 molten salts and liquid binary mixtures of neutral particles with an ionic-like structure. These systems were chosen as representative of binary liquids with different static structures in order to analyse the effects of structural ordering on the mechanisms of dynamic collective properties. The effect of the mass asymmetry between the two species in the mixture has been also discussed from the results for two different mass ratios for each kind of structure. Two length scales have been considered. On the one hand, the hydrodynamic scale (low wave numbers), where the modes for the partial currents of the two species are characterised by very close frequencies. On the other hand, the molecular scale (higher wave numbers), where the characteristic frequencies for the two species show noticeable differences. Vibrational concentration current modes (optic modes) have been found in neutral mixtures though their influence is rather weak, being the collective dynamic properties of this kind of systems dominated by the mass current modes (acoustic modes). On the contrary, in mixtures of charged particles such as molten salts the contribution of the concentration (charge) currents to the collective dynamics is important and optic modes can be characterised by a well-defined frequency for a wide range of wave numbers. It has been observed that heavy particles have a more relevant role on the mass current correlations whereas light particles play a dominant role on the concentration current correlations. The overall results for the three kinds of liquid mixtures analysed in this paper show that both the longitudinal and transverse current spectra are little dependent on the static structure of the system whereas marked differences are revealed when the particles in the system are either neutral or carry an electric charge.