Normand Mousseau
Professor of Physics and Academic director
of the Trottier Energy Institute

Oscar Restrepo

Post-doctoral Researcher

Research Projets

  • Characterization of diffusion and interaction mechanisms of C in Iron.

Personnel web site

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Funding

Articles en collaboration



  • S. Mahmoud, M. Trochet, O. A. Restrepo, N. Mousseau, Study of point defects diffusion in nickel using kinetic activation-relaxation technique, Acta Materialia 144, 679-690 (2018).
    Abstract: Abstract Point defects play a central role in materials properties. Yet, details regarding their diffusion and aggregation are still largely lacking beyond the monomer and dimer. Using the kinetic Activation Relaxation Technique (k-ART), a recently proposed off-lattice kinetic Monte Carlo method, the energy landscape, kinetics and diffusion mechanisms of point defect in fcc nickel are characterized, providing an exhaustive picture of the motion of one to five vacancies and self-interstitials in this system. Starting with a comparison of the prediction of four empirical potentials — the embedded atom method (EAM), the original modified embedded atom method (MEAM1NN), the second nearest neighbor modified embedded atom method (MEAM2NN) and the Reactive Force Field (ReaxFF) —, it is shown that while both EAM and ReaxFF capture the right physics, EAM provides the overall best agreement with ab initio and molecular dynamics simulations and available experiments both for vacancies and interstitial defect energetics and kinetics. Extensive k-ART simulations using this potential provide complete details of the energy landscape associated with these defects, demonstrated a complex set of mechanisms available to both vacancies and self-interstitials even in a simple environment such as crystalline Ni. We find, in particular, that the diffusion barriers of both vacancies and interstitials do not change monotonically with the cluster size and that some clusters of vacancies diffuse more easily than single ones. As self-interstitial clusters grow, moreover, we show that the fast diffusion takes place from excited states but ground states can act as pinning centers, contrary to what could be expected.
    Tags: Diffusion mechanisms, Energy landscape, Kinetic Activation Relaxation Technique, Nickel, Self-defect.


  • O. A. Restrepo, C. S. Becquart, F. El-Mellouhi, O. Bouhali, N. Mousseau, Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique, Acta Materialia 136, 303 - 314 (2017).
    Abstract: The physics of Fe-C surface interactions is of fundamental importance to phenomena such as corrosion, catalysis, synthesis of graphene, new steels, etc. To better understand this question, we perform an extensive characterization of the energy landscape for carbon diffusion from bulk to surfaces for bcc iron at low C concentration. C diffusion mechanisms over the three main Fe-surfaces – (100), (110) and (111) – are studied computationally using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo algorithm. Migration and adsorption energies on surfaces as well as absorption energies into the subsurfaces are predicted and then compared to density functional theory (DFT) and experiment. The energy landscape along C-diffusion pathways from bulk to surface is constructed allowing a more extensive characterization of the diffusion pathways between surface and subsurface. In particular, effective migration energies from (100), (110) and (111) surfaces, to the bulk octahedral site are found to be around ∼1.6 eV, ∼1.2 eV and ∼1.3 eV respectively suggesting that C insertion into the bulk cannot take place in pure crystalline Fe, irrespective of the exposed surface.
    Tags: ARTc, Migration energy.

  • N. Mousseau, P. Brommer, J. - F. Joly, L. K. Béland, F. El-Mellouhi, G. K. N'Tsouaglo, et al., Following atomistic kinetics on experimental timescales with the kinetic Activation-Relaxation Technique, Computational Materials Science 100, 111-123 (2015).
    Tags: ARTc.
Tuesday 1 July 2014

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