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Unité Matériaux et Transformations
CNRS UMR 8207 - Université de Lille

BECQUART Charlotte
Charlotte BECQUART
Professeur des Universités Centrale Lille Institut
Bâtiment C6 - 231
Unité Matériaux et Transformations
Cité scientifique, Bât. C6
Université de Lille
59655 Villeneuve d'Ascq
France
Tel: +33 (0) 320 43 49 44
Fax: +33 (0) 320 43 65 91
Courriel: Envoyer un mel à Charlotte BECQUART
Identifiant ORCID: 0000-0002-0164-1745

Recherche

Simulations à l'échelle atomique du dommage d'irradiation dans les alliages métalliques (ab initio, dynamique moléculaire, monte carlo cinétique).

Enseignement

Métallurgie, thermodynamique appliquée à l'élaboration, modélisation, traitements de surface.

En poste depuis 1993 à l’Ecole Nationale Supérieure de Chimie de Lille, j’utilise et développe des moyens informatiques pour l'étude à l’échelle atomique de phénomènes de déformation, de changements de phases et d'endommagement. Les techniques que je mets en application sont la Dynamique Moléculaire (DM), les méthodes de Monte Carlo (MC) et des méthodes de calcul de structures utilisant les premiers principes (méthodes ab initio). Les thèmes de recherche abordés dans mon travail sont en grande partie centrés sur le dommage d’irradiation : les mécanismes de fragilisation des aciers de cuve des Réacteurs à Eau Pressurisée (REP) ne sont pas tous bien compris et les prédictions fondées sur des bases purement statistiques prenant en compte la composition chimique et la fluence ne correspondent pas aux résultats des essais du programme de surveillance. Les échelles de temps et d’espace des mécanismes élémentaires de la fragilisation correspondent de plus aux domaines accessibles par la simulation à l’échelle atomique. Dans le cadre de la fusion et de ITER, je travaille sur les matériaux du divertor (le tungstène).

Thèses en cours

Thèses soutenues

Derniers dépôts dans dans LillOA (Lille Open Archive)

Publications

  1. L. Malerba, N. Anento, J. Balbuena, C. Becquart, N. Castin, M. Caturla, C. Domain, C. Guerrero, C. Ortiz, B. Pannier, A. Serra, Physical mechanisms and parameters for models of microstructure evolution under irradiation in Fe alloys – Part I: Pure Fe, Nuclear Materials and Energy 101069 (2021), [doi: 10.1016/j.nme.2021.101069, LillOA]
  2. M.M. Rahman, F. El-Mellouhi, O. Bouhali, C. Becquart, N. Mousseau, Pressure effect on diffusion of carbon at the 85.91∘⟨100⟩ symmetric tilt grain boundary of α-iron, Physical Review Materials 5;4, 043605 (2021), [doi: 10.1103/physrevmaterials.5.043605, LillOA]
  3. A. De Backer, C. Becquart, P. Olsson, C. Domain, Modelling the primary damage in Fe and W: influence of the short-range interactions on the cascade properties: Part 2 – multivariate multiple linear regression analysis of displacement cascades, Journal of Nuclear Materials 549, 152887 (2021), [doi: 10.1016/j.jnucmat.2021.152887, LillOA]
  4. C. Becquart, A. De Backer, P. Olsson, C. Domain, Modelling the primary damage in Fe and W: Influence of the short range interactions on the cascade properties: Part 1 – Energy transfer, Journal of Nuclear Materials 152816 (2021), [doi: 10.1016/j.jnucmat.2021.152816, LillOA]
  5. E. Toijer, L. Messina, C. Domain, J. Vidal, C. Becquart, P. Olsson, Solute-point defect interactions, coupled diffusion, and radiation-induced segregation in fcc nickel, Physical Review Materials 5;1, (2021), [doi: 10.1103/physrevmaterials.5.013602, LillOA]
  6. E.T. Bentria, S.O. Akande, C. Becquart, N. Mousseau, O. Bouhali, F. El-Mellouhi, Capturing the Iron Carburization Mechanisms from the Surface to Bulk, The Journal of Physical Chemistry C 124;52, 28569-28579 (2020), [doi: 10.1021/acs.jpcc.0c09001, LillOA]
  7. Y. Wang, K. Li, F. Soisson, C. Becquart, Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system, Physical Review Materials 4;11, 113801 (2020), [doi: 10.1103/physrevmaterials.4.113801, LillOA]
  8. C. Lapointe, T.D. Swinburne, L. Thiry, S. Mallat, L. Proville, C. Becquart, M.-C. Marinica, Machine learning surrogate models for prediction of point defect vibrational entropy, Physical Review Materials 4;6, (2020), [doi: 10.1103/PhysRevMaterials.4.063802, LillOA]
  9. P.N. Babu, C. Becquart, S. Pal, Molecular dynamics simulation-based study of creep–ratcheting behavior of nanocrystalline aluminum, Applied Nanoscience (2020), [doi: 10.1007/s13204-020-01595-5, LillOA]
  10. G.-F. Bouobda Moladje, L. Thuinet, C. Becquart, A. Legris, A phase field model for dislocation climb under irradiation: Formalism and applications to pure bcc iron and ferritic alloys, International Journal of Plasticity 102810 (2020), [doi: 10.1016/j.ijplas.2020.102810, LillOA]
  11. G.-F. Bouobda Moladje, L. Thuinet, C. Domain, C. Becquart, A. Legris, Phase-field calculations of sink strength in Al, Ni, and Fe: A detailed study of elastic effects, Computational Materials Science 109905 (2020), [doi: 10.1016/j.commatsci.2020.109905, LillOA]
  12. R. Alexander, L. Proville, C. Becquart, A.M. Goryeava, J. Dérès, C. Lapointe, M.-C. Marinica, Interatomic potentials for irradiation-induced defects in iron, Journal of Nuclear Materials 152141 (2020), [doi: 10.1016/j.jnucmat.2020.152141, LillOA]
  13. S. Pal, P.N. Babu, B. Gargeya, C. Becquart, Molecular Dynamics simulation based investigation of possible enhancement in strength and ductility of nanocrystalline aluminum by CNT reinforcement, Materials Chemistry and Physics 122593 (2020), [doi: 10.1016/j.matchemphys.2019.122593, LillOA]
  14. C. Meng, L. Wang, K. Xu, J. Hao, H.-B. Zhou, X. Shu, S. Jin, L. Liang, G.-H. Lu, C. Becquart, Object Kinetic Monte Carlo simulation of hydrogen clustering behaviour with vacancies in tungsten, Journal of Nuclear Materials 151768 (2019), [doi: 10.1016/j.jnucmat.2019.151768, LillOA]
  15. A. Chakrabarty, E.T. Bentria, S.A. Omotayo, O. Bouhali, N. Mousseau, C. Becquart, F. El Mellouhi, Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation, Applied Surface Science 491, 792-798 (2019), [doi: 10.1016/j.apsusc.2019.05.278, LillOA]
  16. K. Adhikari, A. Chakrabarty, O. Bouhali, N. Mousseau, C. Becquart, F. El-Mellouhi, Benchmarking the performance of plane-wave vs. localized orbital basis set methods in DFT modeling of metal surface: a case study for Fe-(110), Journal of Computational Science 29, 163-167 (2018), [doi: 10.1016/j.jocs.2018.10.008, LillOA]
  17. A. De Backer, D.R. Mason, C. Domain, D. Nguyen-Manh, M.-C. Marinica, L. Ventelon, C. Becquart, S.L. Dudarev, Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten, Nuclear Fusion 58, 16006 (2018), [doi: 10.1088/1741-4326/aa8e0c, LillOA]
  18. A. De Backer, C. Domain, C. Becquart, L. Luneville, D. Simeone, A.E. Sand, K. Nordlund, A model of defect cluster creation in fragmented cascades in metals based on morphological analysis, Journal of Physics Condensed Matter 30, 405701 (2018), [doi: 10.1088/1361-648X/aadb4e, LillOA]
  19. R. Candela, N. Mousseau, R.G. Veiga, C. Domain, C. Becquart, Interaction between interstitial carbon atoms and a ½ 〈1 1 1〉 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study, Journal of Physics Condensed Matter 30, 335901 (2018), [doi: 10.1088/1361-648X/aad25d, LillOA]
  20. O.A. Restrepo, N. Mousseau, M. Trochet, F. El-Mellouhi, O. Bouhali, C. Becquart, Carbon diffusion paths and segregation at high-angle tilt grain boundaries in α -Fe studied by using a kinetic activation-relation technique, Physical Review B 97, (2018), [doi: 10.1103/PhysRevB.97.054309, LillOA]
  21. C. Domain, C. Becquart, Solute - 〈111〉 interstitial loop interaction in α-Fe: A DFT study, Journal of Nuclear Materials 499, 582-594 (2018), [doi: 10.1016/j.jnucmat.2017.10.070, LillOA]

Liste complète (Le lien peut être lent)

Communications

  1. E. Hodille, R. Delaporte-Mathurin, j. Denis, M. Pecovnik, E. Bernard, Y. Ferro, M. Sakamoto, Y. Charles, J. Mougenot, A. Debacker, C. Becquart, S. Markelj, C. Grisolia, Modelling of hydrogen trapping, diffusion and permeation in tokamak materials, Communication dans un congrès avec actes, 28th IAEA Fusion Energy Conference (FEC 2020), on line, Autriche, Mai 2021 [LillOA]
  2. C. Becquart, C. Domain, A. Debacker, p. olsson, Modelling of the primary damage in Fe and W: influence of the short range interactions between atoms, Communication dans un congrès sans actes, E-MRS Spring Meeting, on line, France, Mai 2021 [LillOA]
  3. C. Becquart, C. Domain, A. Debacker, p. olsson, Modelling of the primary damage in Fe and W, Conférence invitée, 5th International Workshop on Models and Data for Plasma-Material Interaction (MoD-PMI 2021), on line, Allemagne, Juin 2021 [LillOA]
  4. C. Becquart, R. Candela, S. Gelin, N. Mousseau, R. Veiga, C. Domain, B. Panier, M. Perez, O. Waseda, Trying to model long time ageing using AKMC: the need to turn to mixed/hybrid methods, Conférence invitée, SIAM CONFERENCE ON MATHEMATICAL ASPECTS OF MATERIALS SCIENCE - MS 21 SIAM-MS2117, on line, Espagne, Mai 2021 [LillOA]
  5. J. Vidal, C. Paré, T. Nhu-Cuong, C. Domain, C. Becquart, Computations of materials in nuclear industry for material ageing assessment: the challenge of data production and exploitation, Communication dans un congrès sans actes, E-MRS Spring Meeting, Nice, France, Mai 2019 [LillOA]
  6. Z. Kotsina, A. Theodorou, G. Apostolopoulos, R. Alexander, C. Becquart, C. Domain, T. Lukinov, P. Olsson, Radiation Damage in W and Al during low temperature proton irradiation, Communication dans un congrès sans actes, XXXIII PANHELLENIC CONFERENCE ON SOLID STATE PHYSICS AND MATERIALS SCIENCE, Nicosie (Chypre), Chypre, Sep 2018 [LillOA]
  7. C. Paré, C. Domain, J. Vidal, C. Becquart, Solute segregation at (100) and (110) tilt grain boundaries in Fe at the atomic scale, Communication dans un congrès sans actes, Intergranular and Interfaces Boundaries in materials, Paris, France, Juil 2019 [LillOA]
  8. S.L. Dudarev, M.-F. Barthe, C. Becquart, C. Domain, K. Nordlund, P. Olsson, F. Soisson, T.D. Swinburne, M.-C. Marinica, D. Mason, C. Ortiz, T. Jourdan, A. Sand, Recent progress in research in modelling fusion reactor materials in Europe: the IREMEV collaboration, Conférence plénière, ICFRM-19, Los Angeles, Etats-Unis d'Amérique, Oct 2019 [LillOA]
  9. P. Olsson, T. Lukinov, C. Becquart, R. Alexander, Z. Kotsina, M. Axiotis, Coupled theoretical and experimental determination of residual resistivity for defects in fusion reactor materials, Communication dans un congrès sans actes, ICFRM-19, Los Angeles, Etats-Unis d'Amérique, Oct 2019 [LillOA]
  10. C. Lapointe, M.-C. Marinica, C. Becquart, Metamodels for vibrational entropy in iron, Communication dans un congrès sans actes, Euromat, Stockholm, Suède, Sep 2019 [LillOA]

Liste complète (Le lien peut être lent)

 
 
UMET - Unité Matériaux et Transformations
CNRS UMR 8207
Université de Lille
Bâtiment C6
59655 Villeneuve d'Ascq
France
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