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Unité Matériaux et Transformations

Unité Matériaux et Transformations
CNRS UMR 8207 - Université Lille 1

Director : Alexandre Legris

Deputy Director : Patrice Woisel

Main office Tel : +33 (0) 320 43 49 67
Fax : + 33 (0) 320 43 65 91
Email: secretariat-umet@univ-lille1.fr

Becquart Charlotte
Charlotte Becquart
Professor
Bâtiment C6 - 217
Unité Matériaux et Transformations
Bât. C6
Université Lille1
59655 Villeneuve d'Ascq
France
Tel: +33 (0) 320 43 49 44
Fax: +33 (0) 320 43 65 91
Email: charlotte.becquart@univ-lille1.fr
Homepage: http://www.ensc-lille.fr/actu/recherche/becquart/FicheBecquart.html

Research

Simulations at the atomistic level of radiation damage in metallic alloys (ab initio calculations, molecular dynamics, kinetic monte carlo).

Teaching

Metallurgy, applied thermodynamics, modelling and surface treatments.

Current PhD thesis

Defended PhD thesis

  • Jean-Baptiste Piochaud, Modelling of radiation induced segregation in austenitic Fe alloys at the atomistic level. Thesis defended in 2013. Present position: Formation télécom Paris tech au 15/09/2015.
  • Davide Costa, Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations. Thesis defended in 2012. Other co-advisor: Alexandre Legris.

Recent communications

43 oral presentation(s), including 4 invited. 6 poster(s). Detailled list.

Recent publications

  • 2017
    1. J. Marian, C. S. Becquart, C. Domain, S. L. Dudarev, M. R. Gilbert, R. J. Kurtz, D. R. Mason, K. Nordlund, A. E. Sand, L. L. Snead, T. Suzudo, B. D. Wirth, Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions, Nuclear Fusion 57 092008 (2017) [doi: 10.1088/1741-4326/aa5e8d]
    2. E. A. Hodille, F. Ghiorghiu, Y. Addab, A. Založnik, M. Minissale, Z. Piazza, C. Martin, T. Angot, L. Gallais, M. F. Barthe, C. S. 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 076019 (2017) [doi: 10.1088/1741-4326/aa6d24]
    3. I. H. Sahputra, A. Chakrabarty, O. Restrepo, O. Bouhali, N. Mousseau, C. S. 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]
    4. M. G. D. V. Cuppari, R. G. A. Veiga, H. Goldenstein, J. E. G. Silva, C. S. 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]
    5. E. A. Hodille, A. Založnik, S. Markelj, T. Schwarz-selinger, C. S. Becquart, R. Bisson, C. Grisolia, Simulations of atomic deuterium exposure in self-damaged tungsten, Nuclear Fusion 57 056002 (2017) [doi: 10.1088/1741-4326/aa5aa5]
    6. M. Chiapetto, L. Messina, C. S. Becquart, P. Olsson, L. Malerba, Nanostructure evolution of neutron-irradiated reactor pressure vessel steels: Revised Object kinetic Monte Carlo model, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 393 105-109 (2017) [doi: 10.1016/j.nimb.2016.09.025]
    7. O. Waseda, R. G. Veiga, J. Morthomas, P. Chantrenne, C. S. Becquart, F. Ribeiro, A. Jelea, H. Goldenstein, M. Perez, Formation of carbon Cottrell atmospheres and their effect on the stress field around an edge dislocation, Scripta Materialia 129 16-19 (2017) [doi: 10.1016/j.scriptamat.2016.09.032]
  • 2016
    1. P. Olsson, C. S. Becquart, C. Domain, Ab initio threshold displacement energies in iron, Materials Research Letters 4 219-225 (2016) [doi: 10.1080/21663831.2016.1181680]
    2. A. Chakrabarty, O. Bouhali, N. Mousseau, C. S. 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 055301 (2016) [doi: 10.1063/1.4959990]
    3. A. Chakrabarty, O. Bouhali, N. Mousseau, C. S. Becquart, F. El-mellouhi, Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide, The Journal of Chemical Physics 145 044710 (2016) [doi: 10.1063/1.4958966]
    4. M. Chiapetto, L. Malerba, A. Puype, C. S. Becquart, Object kinetic Monte Carlo study of the effect of grain boundaries in martensitic Fe-Cr-C alloys, physica status solidi (a) 213 2981-2987 (2016) [doi: 10.1002/pssa.201600294]
    5. L. Messina, M. Chiapetto, P. Olsson, C. S. Becquart, L. Malerba, An object kinetic Monte Carlo model for the microstructure evolution of neutron-irradiated reactor pressure vessel steels, physica status solidi (a) 213 2974-2980 (2016) [doi: 10.1002/pssa.201600038]
    6. M. Chiapetto, C. S. Becquart, L. Malerba, Simulation of nanostructural evolution under irradiation in Fe-9%CrC alloys: An object kinetic Monte Carlo study of the effect of temperature and dose-rate, Nuclear Materials and Energy 9 565-570 (2016) [doi: 10.1016/j.nme.2016.04.009]
    7. I. H. Sahputra, A. Chakrabarty, O. Restrepo, O. Bouhali, N. Mousseau, C. S. 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) (2016) [doi: 10.1002/pssb.201600408]
    8. A. De backer, A. Sand, C. J. Ortiz, C. Domain, P. Olsson, E. Berthod, C. S. Becquart, Primary damage in tungsten using the binary collision approximation, molecular dynamic simulations and the density functional theory, Physica Scripta T167 014018 (2016) [doi: 10.1088/0031-8949/T167/1/014018]
    9. E. A. Hodille, Y. Ferro, N. Fernandez, C. S. Becquart, T. Angot, J. M. Layet, R. Bisson, C. Grisolia, Study of hydrogen isotopes behavior in tungsten by a multi trapping macroscopic rate equation model, Physica Scripta T167 014011 (2016) [doi: 10.1088/0031-8949/2016/T167/014011]
    10. A. E. Sand, J. Dequeker, C. S. Becquart, C. Domain, K. Nordlund, Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten, Journal of Nuclear Materials 470 119-127 (2016) [doi: 10.1016/j.jnucmat.2015.12.012]
    11. O. A. Restrepo, N. Mousseau, F. El-mellouhi, O. Bouhali, M. Trochet, C. S. Becquart, Diffusion properties of Fe–C systems studied by using kinetic activation–relaxation technique, Computational Materials Science 112 96-106 (2016) [doi: 10.1016/j.commatsci.2015.10.017]
  • 2015
    1. E. A. Hodille, X. Bonnin, R. Bisson, T. Angot, C. S. Becquart, J. M. Layet, C. Grisolia, Macroscopic rate equation modeling of trapping/detrapping of hydrogen isotopes in tungsten materials, Journal of Nuclear Materials 467 424-431 (2015) [doi: 10.1016/j.jnucmat.2015.06.041]
    2. R. G. A. Veiga, H. Goldenstein, M. Perez, C. S. Becquart, Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys, Scripta Materialia 108 19-22 (2015) [doi: 10.1016/j.scriptamat.2015.06.012]
    3. M. Chiapetto, L. Malerba, C. S. Becquart, Effect of Cr content on the nanostructural evolution of irradiated ferritic/martensitic alloys: An object kinetic Monte Carlo model, Journal of Nuclear Materials 465 326-336 (2015) [doi: 10.1016/j.jnucmat.2015.06.012]
    4. M. Chiapetto, C. S. Becquart, C. Domain, L. Malerba, Nanostructure evolution under irradiation of Fe(C)MnNi model alloys for reactor pressure vessel steels, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 352 56-60 (2015) [doi: 10.1016/j.nimb.2014.11.102]
    5. A. Souidi, M. Hou, C. S. Becquart, C. Domain, A. De backer, Long term simulation of point defect cluster size distributions from atomic displacement cascades in Fe70Cr20Ni10, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 352 51-55 (2015) [doi: 10.1016/j.nimb.2014.11.114]
    6. M. Chiapetto, C. S. Becquart, C. Domain, L. Malerba, Kinetic Monte Carlo simulation of nanostructural evolution under post-irradiation annealing in dilute FeMnNi, physica status solidi (c) 12 20-24 (2015) [doi: 10.1002/pssc.201400143]
    7. M. Chiapetto, L. Malerba, C. S. Becquart, Nanostructure evolution under irradiation in FeMnNi alloys: A “grey alloy” object kinetic Monte Carlo model, Journal of Nuclear Materials 462 91-99 (2015) [doi: 10.1016/j.jnucmat.2015.03.045]
  • 2014
    1. J. Boisse, A. De backer, C. Domain, C. S. Becquart, Modeling of the self trapping of helium and the trap mutation in tungsten using DFT and empirical potentials based on DFT, Journal of Materials Research 29 2374-2386 (2014) [doi: 10.1557/jmr.2014.258]
    2. J. Boisse, C. Domain, C. S. Becquart, Modelling self trapping and trap mutation in tungsten using DFT and Molecular Dynamics with an empirical potential based on DFT, Journal of Nuclear Materials 455 10-15 (2014) [doi: 10.1016/j.jnucmat.2014.02.031]
    3. C. J. Ortiz, A. Souidi, C. S. Becquart, C. Domain, M. Hou, Recent radiation damage studies and developments of the Marlowe code, Radiation Effects and Defects in Solids 169 592-602 (2014) [doi: 10.1080/10420150.2014.920018]
    4. D. Costa, G. Adjanor, C. S. Becquart, P. Olsson, C. Domain, Vacancy migration energy dependence on local chemical environment in Fe–Cr alloys: A Density Functional Theory study, Journal of Nuclear Materials 452 425-433 (2014) [doi: 10.1016/j.jnucmat.2014.05.007]
    5. G. H. Lu, H. B. Zhou, C. S. Becquart, A review of modelling and simulation of hydrogen behaviour in tungsten at different scales, Nuclear Fusion 54 086001 (2014) [doi: 10.1088/0029-5515/54/8/086001]
    6. R. G. A. Veiga, C. S. Becquart, M. Perez, Comments on “Atomistic modeling of an Fe system with a small concentration of C”, Computational Materials Science 82 118-121 (2014) [doi: 10.1016/j.commatsci.2013.09.048]
    7. J. B. Piochaud, T. P. C. Klaver, G. Adjanor, P. Olsson, C. Domain, C. S. Becquart, First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy, Physical Review B 89 (2014) [doi: 10.1103/PhysRevB.89.024101]
  • 2013
    1. V. Jansson, L. Malerba, A. De backer, C. S. Becquart, C. Domain, Sink strength calculations of dislocations and loops using OKMC, Journal of Nuclear Materials 442 218-226 (2013) [doi: 10.1016/j.jnucmat.2013.08.052]
    2. R. G. A. Veiga, M. Perez, C. S. Becquart, C. Domain, Atomistic modeling of carbon Cottrell atmospheres in bcc iron, Journal of Physics: Condensed Matter 25 025401 (2013) [doi: 10.1088/0953-8984/25/2/025401]
    3. M. Rieth, S. L. Dudarev, S. M. Gonzalez de vicente, J. Aktaa, T. Ahlgren, S. Antusch, D. E. J. Armstrong, M. Balden, N. Baluc, M. F. Barthe, W. W. Basuki, M. Battabyal, C. S. Becquart, D. Blagoeva, H. Boldyryeva, J. Brinkmann, M. Celino, L. Ciupinski, J. B. Correia, A. De backer, C. Domain, E. Gaganidze, C. García-rosales, J. Gibson, M. R. Gilbert, S. Giusepponi, B. Gludovatz, H. Greuner, K. Heinola, T. Höschen, A. Hoffmann, N. Holstein, F. Koch, W. Krauss, H. Li, S. Lindig, J. Linke, C. Linsmeier, P. López-ruiz, H. Maier, J. Matejicek, T. P. Mishra, M. Muhammed, A. Muñoz, M. Muzyk, K. Nordlund, D. Nguyen-manh, J. Opschoor, N. Ordás, T. Palacios, G. Pintsuk, R. Pippan, J. Reiser, J. Riesch, S. G. Roberts, L. Romaner, M. Rosiński, M. Sanchez, W. Schulmeyer, H. Traxler, A. Ureña, J. G. Van der laan, L. Veleva, S. Wahlberg, M. Walter, T. Weber, T. Weitkamp, S. Wurster, M. A. Yar, J. H. You, A. Zivelonghi, Recent progress in research on tungsten materials for nuclear fusion applications in Europe, Journal of Nuclear Materials 432 482-500 (2013) [doi: 10.1016/j.jnucmat.2012.08.018]
  • 2012
    1. A. De backer, C. J. Ortiz, C. Domain, M. F. Barthe, C. S. Becquart, Spatial effects in the 800keV 3He implantation in W followed by isochronal annealing at 900K, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms (2012) [doi: 10.1016/j.nimb.2012.10.025]
    2. A. De backer, P. E. Lhuillier, C. S. Becquart, M. F. Barthe, Modelling of the implantation and the annealing stages of 800keV 3He implanted tungsten: Formation of nanovoids in the near surface region, Journal of Nuclear Materials 429 78-91 (2012) [doi: 10.1016/j.jnucmat.2012.05.024]
    3. C. S. Becquart, C. Domain, Solute–point defect interactions in bcc systems: Focus on first principles modelling in W and RPV steels, Current Opinion in Solid State and Materials Science (2012) [doi: 10.1016/j.cossms.2012.01.001]
    4. R. Ngayam-happy, C. S. Becquart, C. Domain, L. Malerba, Formation and evolution of MnNi clusters in neutron irradiated dilute Fe alloys modelled by a first principle-based AKMC method, Journal of Nuclear Materials 426 198-207 (2012) [doi: 10.1016/j.jnucmat.2012.03.033]
  • 2011
    1. C. S. Becquart, M. F. Barthe, A. De backer, Modelling radiation damage and He production in tungsten, Physica Scripta T145 014048 (2011) [doi: 10.1088/0031-8949/2011/T145/014048]
    2. M. Rieth, J. L. Boutard, S. L. Dudarev, T. Ahlgren, S. Antusch, N. Baluc, M. F. Barthe, C. S. Becquart, L. Ciupinski, J. B. Correia, C. Domain, J. Fikar, E. Fortuna, C. C. Fu, E. Gaganidze, T. L. Galán, C. García-rosales, B. Gludovatz, H. Greuner, K. Heinola, N. Holstein, N. Juslin, F. Koch, W. Krauss, K. J. Kurzydlowski, J. Linke, C. Linsmeier, N. Luzginova, H. Maier, M. S. Martínez, J. M. Missiaen, M. Muhammed, A. Muñoz, M. Muzyk, K. Nordlund, D. Nguyen-manh, P. Norajitra, J. Opschoor, G. Pintsuk, R. Pippan, G. Ritz, L. Romaner, D. Rupp, R. Schäublin, J. Schlosser, I. Uytdenhouwen, J. G. Van der laan, L. Veleva, L. Ventelon, S. Wahlberg, F. Willaime, S. Wurster, M. A. Yar, Review on the EFDA programme on tungsten materials technology and science, Journal of Nuclear Materials 417 463-467 (2011) [doi: 10.1016/j.jnucmat.2011.01.075]
    3. A. Souidi, M. Hou, C. S. Becquart, L. Malerba, C. Domain, R. E. Stoller, On the correlation between primary damage and long-term nanostructural evolution in iron under irradiation, Journal of Nuclear Materials (2011) [doi: 10.1016/j.jnucmat.2011.08.049]
    4. R. G. A. Veiga, M. Perez, C. S. Becquart, E. Clouet, C. Domain, Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron, Acta Materialia 59 6963-6974 (2011) [doi: 10.1016/j.actamat.2011.07.048]
    5. M. I. Pascuet, N. Castin, C. S. Becquart, L. Malerba, Stability and mobility of Cu–vacancy clusters in Fe–Cu alloys: A computational study based on the use of artificial neural networks for energy barrier calculations, Journal of Nuclear Materials 412 106-115 (2011) [doi: 10.1016/j.jnucmat.2011.02.038]
    6. C. S. Becquart, C. Domain, Modeling Microstructure and Irradiation Effects, Metallurgical and Materials Transactions A 42 852-870 (2011) [doi: 10.1007/s11661-010-0460-7]
  • 2010
    1. R. Ngayam-happy, P. Olsson, C. S. Becquart, C. Domain, Isochronal annealing of electron-irradiated dilute Fe alloys modelled by an ab initio based AKMC method: Influence of solute–interstitial cluster properties, Journal of Nuclear Materials 407 16-28 (2010) [doi: 10.1016/j.jnucmat.2010.07.004]
    2. L. Malerba, M. C. Marinica, N. Anento, C. Björkas, H. Nguyen, L. Ventelon, C. Domain, F. Djurabekova, P. Olsson, K. Nordlund, A. Serra, D. Terentyev, F. Willaime, C. S. Becquart, Comparison of empirical interatomic potentials for iron applied to radiation damage studies, Journal of Nuclear Materials 406 19 (2010) [doi: 10.1016/j.jnucmat.2010.05.017]
    3. F. Soisson, C. S. Becquart, N. Castin, C. Domain, L. Malerba, E. Vincent, Atomistic Kinetic Monte Carlo Studies of Microchemical Evolutions driven by Diffusion Processes under Irradiation, Journal of Nuclear Materials 406 55 (2010) [doi: 10.1016/j.jnucmat.2010.05.018]
    4. L. Malerba, G. J. Ackland, C. S. Becquart, G. Bonny, C. Domain, S. Dudarev, C. . Fu, D. Hepburn, M. C. Marinica, P. Olsson, R. C. Pasianot, J. M. Raulot, F. Soisson, D. Terentyev, E. Vincent, F. Willaime, Ab initio calculations and interatomic potentials for iron and iron alloys: achievements within the FP6/Perfect project, Journal of Nuclear Materials 406 7 (2010) [doi: 10.1016/j.jnucmat.2010.05.016]
    5. C. S. Becquart, A. Barbu, J. L. Bocquet, M. J. Caturla, C. Domain, C. C. Fu, S. I. Golubov, M. Hou, L. Malerba, C. J. Ortiz, A. Souidi, R. E. Stoller, Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods, Journal of Nuclear Materials 406 39 (2010) [doi: 10.1016/j.jnucmat.2010.05.019 ]
    6. R. Veiga, M. Perez, C. Becquart, C. Domain, S. Garruchet, Effect of the stress field of an edge dislocation on carbon diffusion in α-iron: Coupling molecular statics and atomistic kinetic Monte Carlo, Physical Review B 82 054103 (2010) [doi: 10.1103/PhysRevB.82.054103]
    7. M. Hou, C. J. Ortiz, C. S. Becquart, C. Domain, U. Sarkar, A. Debacker, Microstructure evolution of irradiated tungsten: Crystal effects in He and H implantation as modelled in the Binary Collision Approximation, Journal of Nuclear Materials 403 89-100 (2010) [doi: 10.1016/j.jnucmat.2010.06.004]
    8. C. S. Becquart, C. Domain, U. Sarkar, A. Debacker, M. Hou, Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model, Journal of Nuclear Materials 403 75-88 (2010) [doi: 10.1016/j.jnucmat.2010.06.003]
    9. C. S. Becquart, C. Domain, Introducing chemistry in atomistic kinetic Monte Carlo simulations of Fe alloys under irradiation, Physica Status Solidi 247 9 (2010) [doi: 10.1002/pssb.200945251]
  • 2009
    1. C. S. Becquart, C. Domain, A density functional theory assessment of the clustering behaviour of He and H in tungsten, Journal of Nuclear Materials 386 109 (2009) [doi: 10.1016/j.jnucmat.2008.12.085]
    2. C. S. Becquart, C. Domain, An object Kinetic Monte Carlo simulation of the dynamics of He and point defects in tungsten, Journal of Nuclear Materials 385 223 (2009) [doi: 10.1016/j.jnucmat.2008.11.027]
  • 2008
    1. E. Vincent, C. S. Becquart, C. Domain, Microstructural evolution under high flux irradiation of dilute Fe-CuNiMnSi alloys studied by atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials, Journal of Nuclear Materials 382 154 (2008) [doi: 10.1016/j.jnucmat.2008.08.019]
    2. R. E. Stoller, S. I. Golubov, C. Domain, C. S. Becquart, Mean field rate theory and object kinetic Monte Carlo : a comparison of kinetic models, Journal of Nuclear Materials 382 77 (2008) [doi: 10.1016/j.jnucmat.2008.08.047]
    3. M. Hou, A. Souidi, C. S. Becquart, C. Domain, L. Malerba, Relevancy of displacement cascades features to the long term point defect cluster growth, Journal of Nuclear Materials 382 103 (2008) [doi: 10.1016/j.jnucmat.2008.08.034]
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