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Unité Matériaux et Transformations
CNRS UMR 8207 - Université de Lille

BECQUART Charlotte
Charlotte BECQUART
Professeur des Universités
Bâtiment C6 - 217
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: charlotte.becquart@univ-lille.fr

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. C. Meng, L. Wang, K. Xu, J. Hao, H. Zhou, X. Shu, S. Jin, L. Liang, G. 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]
  2. A. Chakrabarty, E. Bentria, S. 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]
  3. 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]
  4. A. De Backer, D. Mason, C. Domain, D. Nguyen-Manh, M. Marinica, L. Ventelon, C. Becquart, S. 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]
  5. R. Candela, N. Mousseau, R. 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]
  6. A. De Backer, C. Domain, C. Becquart, L. Luneville, D. Simeone, A. 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]
  7. O. 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]
  8. 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]
  9. C. Becquart, R. Ngayam-Happy, P. Olsson, C. Domain, A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe, Journal of Nuclear Materials 500, 92-109 (2018), [doi: 10.1016/j.jnucmat.2017.12.022, LillOA]
  10. A. De Backer, D. Mason, C. Domain, D. Nguyen-Manh, M. Marinica, L. Ventelon, C. Becquart, S. Dudarev, Hydrogen accumulation around dislocation loops and edge dislocations: from atomistic to mesoscopic scales in BCC tungsten, Physica Scripta T170, 14073 (2017), [doi: 10.1088/1402-4896/aa9400, LillOA]
  11. D. Mason, D. Nguyen-Manh, C. Becquart, An empirical potential for simulating vacancy clusters in tungsten, Journal of Physics Condensed Matter 29, 505501 (2017), [doi: 10.1088/1361-648X/aa9776, LillOA]
  12. O. Waseda, H. Goldenstein, G. Silva, A. Neiva, P. Chantrenne, J. Morthomas, M. Perez, C. Becquart, R. Veiga, Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations, Modelling and Simulation in Materials Science and Engineering 25, 75005 (2017), [doi: 10.1088/1361-651X/aa83ef, LillOA]
  13. E. Bentria, G. N'tsouaglo, C. Becquart, O. Bouhali, N. Mousseau, F. El-Mellouhi, The role of emerging grain boundary at iron surface, temperature and hydrogen on metal dusting initiation, Acta Materialia 135, 340-347 (2017), [doi: 10.1016/j.actamat.2017.06.049, LillOA]
  14. O. Restrepo, C. 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), [doi: 10.1016/j.actamat.2017.07.009, LillOA]
  15. J. Marian, C. Becquart, C. Domain, S. Dudarev, M. Gilbert, R. Kurtz, D. Mason, K. Nordlund, A. Sand, L. Snead, T. Suzudo, B. Wirth, Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions, Nuclear Fusion 57, 92008 (2017), [doi: 10.1088/1741-4326/aa5e8d, LillOA]
  16. E. Hodille, F. Ghiorghiu, Y. Addab, A. Založnik, M. Minissale, Z. Piazza, C. Martin, T. Angot, L. Gallais, M. Barthe, C. Becquart, S. Markelj, J. Mougenot, C. Grisolia, R. Bisson, Retention and release of hydrogen isotopes in tungsten plasma-facing components: the role of grain boundaries and the native oxide layer from a joint experiment-simulation integrated approach, Nuclear Fusion 57, 76019 (2017), [doi: 10.1088/1741-4326/aa6d24, LillOA]
  17. I. Sahputra, A. Chakrabarty, O. Restrepo, O. Bouhali, N. Mousseau, C. Becquart, F. El-Mellouhi, Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-ups, physica status solidi (b) 254, 1600408 (2017), [doi: 10.1002/pssb.201600408, LillOA]
  18. M. Cuppari, R. Veiga, H. Goldenstein, J. Silva, C. Becquart, Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations, Journal of Phase Equilibria and Diffusion 9, 251 (2017), [doi: 10.1007/s11669-017-0524-0, LillOA]
  19. A. Chakrabarty, O. Bouhali, N. Mousseau, C. Becquart, F. El-Mellouhi, Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface, Journal of Applied Physics 120, 55301 (2016), [doi: 10.1063/1.4959990, LillOA]
  20. P. Olsson, C. Becquart, C. Domain, Ab initio threshold displacement energies in iron, Materials Research Letters 4, 219-225 (2016), [doi: 10.1080/21663831.2016.1181680, LillOA]

Liste complète (Le lien peut être lent)

Communications

  1. R. Alexander, C. Becquart, C. Domain, T. Lukinov, Z. Kotsina, M. Axiotis, G. Apostolopoulos, P. Olsson, Coupled theoretical and experimental determination of specific radiation defect contributions to the electrical resistivity of metallic materials, Communication dans un congrès sans actes, Thermec'2018, Paris, France, Juil 2018 [LillOA]
  2. C. Becquart, C. Domain, Interactions between solute atoms and <111> dislocation loops in α-FE: a DFT study, Conférence invitée, Thermec'2018, Paris, France, Juil 2018 [LillOA]
  3. Z. Kotsina, A. Theodorou, G. Apostolopoulos, M. Axiotis, 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, Nycosia, Chypre, Sep 2018 [LillOA]
  4. C. Domain, C. Becquart, Atomic Simulation Insight of Extended Defect :Solute Properties in Metals Under Irradiation, Conférence invitée, MRS, Boston, Etats-Unis d'Amérique, Nov 2018 [LillOA]
  5. C. Domain, C. Becquart, Modelling the impact of extended defects on the behavior of C atoms: a multi scale approach, Conférence invitée, Multiscale Materials Modelling (MMM) 2018, Osaka, Japon, Oct 2018 [LillOA]
  6. G. Bouobda Moladje, L. Thuinet, A. Legris, C. Becquart, M. Nastar, F. Soisson, Phase-field modelling of dislocation loop evolution under irradiation : application to radiation induced segregation prediction near the dislocation cores, Communication dans un congrès sans actes, Multiscale Materials Modeling 2018, Osaka, Japon, Nov 2018 [LillOA]
  7. G. Bouobda Moladje, L. Thuinet, C. Becquart, M. Nastar, F. Soisson, Phase-field modelling of dislocation loop evolution under irradiation : application to radiation induced segregation prediction near the dislocation cores, Communication dans un congrès sans actes, Matériaux 2018, Strasbourg, France, Nov 2018 [LillOA]
  8. B. Pannier, C. Becquart, C. Domain, Development of an AKMC model to simulate the long-term microstructural evolution of pressure vessel steel under irradiation, Communication dans un congrès sans actes, 13ème conférence internationale : Computer Simulation of Radiation Effects in Solids (COSIRES2016), Loughborough, Royaume-Uni, Juin 2016 [LillOA]
  9. C. Becquart, Q. Nguyen, R. Candela, C. Domain, G. Adjanor, G. Monnet, M. Perez, O. Waseda, E. Clouet, N. Mousseau, R. Veiga, H. Goldenstein, Modeling static and dynamic strain ageing in FeC alloys, Communication dans un congrès sans actes, workshop on "computational methods in the oil and gas field", Doha, Qatar, Fév 2016 [LillOA]
  10. R. Bisson, M. Barthe, S. Markelj, L. Gallais, G. Cartry, C. Martin, T. Angot, Y. Ferro, C. Becquart, J. Mougenot, C. Grisolia, Tungsten and Hydrogen isotopes Interactions: an integrated approach, Communication dans un congrès sans actes, Fusion Reactor Materials : ICFRM-17, Aachen, Allemagne, Oct 2015 [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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