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    • {111} tilt grain boundaries as barriers for slip transfer in bcc Fe 

      Kvashin, Nikolai; Anento Moreno, Napoleón; Terentyev, Dimitry; Serra Tort, Ana María (2022-02)
      Article
      Open Access
      We have studied the interaction of an individual dislocation and a pile-up of dislocations with {111} tilt grain boundary in iron by means of atomistic simulations. The {111} tilt grain boundary, under externally applied ...

    • A blended learning/teaching methodology case study in the context of the EngiMath@UPC+ innovation project 

      Serrat Piè, Carles; Estela Carbonell, M. Rosa; Anento Moreno, Napoleón; Bruguera Padró, Maria Montserrat; Marcote Ordax, Francisco Javier; Mora Giné, Mercè; Pantazi, Chara (International Association of Technology, Education and Development (IATED), 2024)
      Conference lecture
      Open Access
      The EngiMath@UPC+ project consists of a proposal to introduce an online training material, the main output of the European ERASMUS+ EngiMath project, as a blended learning methodology in a wide range of Linear Algebra ...

    • Atomic processes of shear-coupled migration in {112} twins and vicinal grain boundaries in bcc-Fe 

      Kvashin, Nikolai; García-Müller, Pablo Luis; Anento Moreno, Napoleón; Serra Tort, Ana María (American Physical Society (APS), 2020-07)
      Article
      Open Access
      Tilt {112} grain boundaries (GBs) in bcc metals perform shear-coupled grain-boundary migration by the creation and glide of disconnections. Disconnection dipoles may be created at the pristine GB at high stresses or may ...

    • Atomic-level study on the interaction of plastic slip with S3{112} tilt grain boundary and {112} twins in bcc metals 

      Kvashin, Nikolai; Anento Moreno, Napoleón; Terentyev, Dimitry; Serra Tort, Ana María (American Physical Society (APS), 2022-03)
      Article
      Open Access
      The Σ3{112} tilt grain boundary (GB) is found in many grains in bcc polycrystalline metals due to its low energy and high stability. Moreover, it is the coherent boundary of the {112} twin. This paper studies the interaction ...

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

      Anento Moreno, Napoleón; Serra Tort, Ana María; Osetsky, Yuri N. (2010)
      Article
      Restricted access - publisher's policy
      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 ...

    • 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
      Restricted access - publisher's policy
      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 ...

    • Desenvolupament i implementació d´ Unitats Docents Autocontingudes a les assignatures d’Àlgebra 

      Puigví Burniol, Maria Àngels; Nadal Cabezas, Sergi; Marcote Ordax, Francisco Javier; Anento Moreno, Napoleón; Rubio Montaner, Francisco (Universitat Politècnica de Catalunya. Institut de Ciències de l'Educació, 2010-02-11)
      Conference lecture / Conference report
      Open Access
      En el curs 2008/2009 s’ha aplicat una metodologia docent nova a l’assignatura d’Àlgebra i Geometria de primer de la titulació d’Enginyeria de Camins. Ha calgut un tipus de material nou que també haurà de servir per a ...

    • Disconnection-mediated motion of ⟨110⟩ tilt grain boundaries in a-Fe 

      Kvashin, Nikolai; Anento Moreno, Napoleón; Serra Tort, Ana María (American Physical Society (APS), 2022-05)
      Article
      Open Access
      It is possible for ⟨110⟩ tilt grain boundaries (GBs) in bcc metals to perform a conservative displacement by the glide of intrinsic GB line defects, namely, disconnections. The paper presents the characteristic of these ...

    • Edge dislocations as sinks for sub-nanometric radiation induced defects in a-iron 

      Anento Moreno, Napoleón; Malerba, L.; Serra Tort, Ana María (Elsevier, 2018-01)
      Article
      Open Access
      The role of edge dislocations as sinks for small radiation induced defects in bcc-Fe is investigated by means of atomistic computer simulation. In this work we investigate by Molecular Statics (T = 0K) the interaction ...

    • Effect of irradiation defects on the plastic slip of {112} grain boundary: atomic scale study 

      Kvashin, Nikolai; Terentyev, Dimitry; Serra Tort, Ana María; Anento Moreno, Napoleón (2022-11)
      Article
      Open Access
      S3{112} grain boundary (GB) is known to exhibit plastic slip in bcc metals, which overall contributes to the good ductility and toughness of such metals as iron, matrix element for the steels applied in nuclear industry. ...

    • Effect of nickel on point defects diffusion in Fe – Ni alloys 

      Anento Moreno, Napoleón; Serra Tort, Ana María; Osetsky, Yuri (2017-06)
      Article
      Open Access
      Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the ...

    • EngiMath@UPC+: a step forward from online self learning to blended learning 

      Serrat Piè, Carles; Anento Moreno, Napoleón; Bruguera Padró, Maria Montserrat; Estela Carbonell, M. Rosa; Marcote Ordax, Francisco Javier; Mora Giné, Mercè; Pantazi, Chara (2024)
      Conference lecture
      Open Access
      The EngiMath@UPC+ project consists of a proposal to introduce online training material, the main output of the European ERASMUS+ EngiMath project, as a blended learning methodology in a wide range of Linear Algebra ...

    • Grain boundary mediated plasticity: the role of grain boundary atomic structure and thermal activation 

      Terentyev, Dimitry; Bakaev, A.; Serra Tort, Ana María; Pavia, F.; Baker, K. L.; Anento Moreno, Napoleón (2018-03)
      Article
      Open Access
      The interaction of dislocation pile-ups with several tilt grain boundaries (GB) is studied in copper by using a hybrid continuum-atomistic approach. The effects of temperature, pile-up intensity and GB structure on absorption ...

    • Interaction of a dislocation pileup with {332} tilt grain boundary in bcc metals studied by MD simulations 

      Kvashin, Nikolai; Anento Moreno, Napoleón; Terentyev, Dimitry; Bakaev, A.; Serra Tort, Ana María (American Physical Society (APS), 2021-01)
      Article
      Open Access
      The sustainability and capacity of macroscopic deformation by polycrystalline metals and metallic alloys is controlled by the propagation of dislocation-mediated slip through grains. In this paper, the interaction of a ...

    • Interaction of a mobile {1 1 2} grain boundary with radiation induced defects in a-Fe: Transformation of defects and impact on the shear-coupled grain boundary migration 

      Anento Moreno, Napoleón; Serra Tort, Ana María (2020-06)
      Article
      Open Access
      Mobile grain boundaries (GB) may have specific interactions with radiation-induced defects compared with static GBs. In this paper, we consider the GB-defect interactions for the {1 1 2} GB that performs shear coupled grain ...

    • 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
      Restricted access - publisher's policy
      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 ...

    • Interaction of He and He-V clusters with self-interstitials and dislocations defects in bcc Fe 

      Terentyev, Dimitry; Anento Moreno, Napoleón; Serra Tort, Ana María; Ortiz, C. J.; zhurkin, E. E. (2015-03-01)
      Article
      Open Access
      The understanding of helium effects in synergy with radiation damage is crucial for the development of structural steels for fusion applications. Recent investigations in ultra-pure iron, taken as a basic model, have shown ...

    • Molecular dynamics simulation of collective motions in binary liquids 

      Anento Moreno, Napoleón; Padró, J. A.; Alcaraz Sendra, Olga; Trullàs Simó, Joaquim (2003-06)
      Article
      Restricted access - publisher's policy
      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 ...

    • Multiscale modelling for fusion and fission materials: the M4F project 

      Malerba, L.; Caturla, Maria José; Gaganidze, Emile; Anento Moreno, Napoleón; Kvashin, Nikolai; Serra Tort, Ana María (Elsevier, 2021-12)
      Article
      Open Access
      The M4F project brings together the fusion and fission materials communities working on the prediction of radiation damage production and evolution and their effects on the mechanical behaviour of irradiated ferritic/martensitic ...

    • On the capabilities of k-ART over MD for the study of the kinetics of small point defect clusters in a-Fe 

      Kvashin, Nikolai; Anento Moreno, Napoleón; Bonny, Giovanni; Serra Tort, Ana María; Malerba, L. (Elsevier, 2025-01)
      Article
      Open Access
      Molecular Dynamics simulations, while contributing to the understanding of the mechanisms of diffusion and interactions of point defects and their clusters, are inherently limited in their temporal scope (few nanoseconds). ...