Charlotte BECQUART

Professor

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
Email : Send an email to Charlotte BECQUART
ORCID Identifier : 0000-0002-0164-1745

Research team: Métallurgie physique et génie des matériaux

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

• Adithya NAIR, Modeling the primary damage to the evolution of the microstructure under irradiation with ions and neutrons . Thesis started in 2019. Other co-advisor: DOMAIN Christophe.
• Céline PARé, Prévisions de l'évolution microstructurale jusqu'à fin de vie sous irradiation d'alliages ferritiques par simulations numériques . Thesis started in 2018.

Defended PhD thesis

• Clovis LAPOINTE, La modélisation multi-échelle des défauts d’irradiation dans les métaux cubiques centrés. Thesis defended in 2022. Other co-advisors: MARINICA Cosmin, DUPUY Laurent, PROVILLE Laurent. Position:  .
• Yannick Yimi WANG, Modélisation multi échelles des ma diffusion et de la ségrégation dans les alliages Fe-Ni-Cr sous irradiation . Thesis defended in 2021. Other co-advisor: SOISSON Frédéric.
• Gabriel Franck BOUOBDA MOLADJE, Contribution to phase-field modelling of irradiation damage in metallic alloys . Thesis defended in 2020. Other co-advisors: Alexandre LEGRIS, Ludovic THUINET.
• Romain CANDELA, Modélisation du vieillissement statique dans le Fer par simulation à l'échelle atomique . Thesis defended in 2019. Position: Ingénieur chez Sopra Steria.
• Monica Chiapetto, Computer simulation of the nanostructural evolution under irradiation in ferritic alloys. Thesis defended in 2017. Other co-advisor: MALERBA Lorenzo. Position: Lead Design Engineer at Sensata Technologies.
• Baptiste Pannier, Towards the prediction of microstructure evolution under irradiation of model ferritic alloys with an hybrid AKMC-OKMC approach. Thesis defended in 2017. Other co-advisor: Domain Christophe. Position: Applied Research Scientist / Data Scientist chez Samsung AI Labs.
• Jean-Baptiste Piochaud, Modelling of radiation induced segregation in austenitic Fe alloys at the atomistic level. Thesis defended in 2013. Position: Data Scientist @ Valiuz.
• 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.

Latest scientific contributions in LillOA (Lille Open Archive)

Publications

21. M. Lloyd, A. London, J. Haley, M. Gilbert, C. Becquart, C. Domain, E. Martinez, M. Moody, P. Bagot, D. Nguyen-Manh, D. Armstrong, Interaction of transmutation products with precipitates, dislocations and grain boundaries in neutron irradiated W, Materialia 101370 (2022), [doi: 10.1016/j.mtla.2022.101370, LillOA]
20. E. Tayeb Bentria, S. Omotayo Akande, A. Ramesh, N. Laycock, W. Hamer, N. Mousseau, C. Becquart, O. Bouhali, F. El-Mellouhi, Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron, Applied Surface Science 579, 152138 (2021), [doi: 10.1016/j.apsusc.2021.152138, LillOA]
19. 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]
18. 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]
17. 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]
16. 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]
15. 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]
14. 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]
13. 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]
12. 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]
11. 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]
9. 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]
8. 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]
7. 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]
6. 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]
5. 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]
4. 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]
3. 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]
2. 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]
1. 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]

Full list (The link could be slow)

Conference presentations

10. 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, May 2021 [LillOA]
9. 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, May 2021 [LillOA]
8. 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, Jun 2021 [LillOA]
7. 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, May 2021 [LillOA]
6. 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, May 2019 [LillOA]
5. 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]
4. 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, Jul 2019 [LillOA]
3. 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]
2. 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]
1. 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]

Full list (The link could be slow)