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

• Kehinde AJAYI, Modélisation multi échelle du comportement des alliages à mémoire de forme utilisés dans les composants pétroliers . Thesis started in 2024. Other co-advisors: Adil BENAARBIA, Ludovic THUINET.

Defended PhD thesis

• Céline PARé, Prévisions de l'évolution microstructurale jusqu'à fin de vie sous irradiation d'alliages ferritiques par simulations numériques . Thesis defended in 2023. Position: Ingénieure chez EDF.
• Adithya NAIR, Modeling the primary damage to the evolution of the microstructure under irradiation with ions and neutrons . Thesis defended in 2023. Other co-advisor: DOMAIN Christophe.
• 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. A. De Backer, A. Souidi, E.A. Hodille, E. Autissier, C. Genevois, F. Haddad, A. Della Noce, C. Domain, C. Becquart, M.F. Barthe, A multi-objective optimization to characterize the diffusion of nanocavities in tungsten, Computational Materials Science 248, 113570 (2025), [doi: 10.1016/j.commatsci.2024.113570, LillOA]
20. T. Klaver, C. Domain, C. Becquart, Sessile ⟨100⟩ self-interstitial clusters with non-parallel edge dumbbells in irradiated bcc Fe and other metals, Scripta Materialia 255, 116353 (2025), [doi: 10.1016/j.scriptamat.2024.116353, LillOA]
19. O.A. Restrepo, C. Becquart, N. Mousseau, Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation–relaxation technique, The Journal of Chemical Physics 161;9, 094307 (2024), [doi: 10.1063/5.0220397, LillOA]
18. L. Shenoy, C.D. Woodgate, J.B. Staunton, A.P. Bartók, C. Becquart, C. Domain, J.R. Kermode, Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloy, Physical Review Materials 8;3, (2024), [doi: 10.1103/physrevmaterials.8.033804, LillOA]
17. A. De Backer, A. Souidi, E.A. Hodille, E. Autissier, C. Genevois, F. Haddad, A. Della Noce, C. Becquart, M.-F. Barthe, A. De Backer, Readdressing nanocavity diffusion in tungsten, Frontiers in Nuclear Engineering 2, (2023), [doi: 10.3389/fnuen.2023.1240995, LillOA]
16. Ã.A. Restrepo, Ã. Arnache, J. Restrepo, C. Becquart, Elastic properties and anisotropic effects on waves propagation of zinc-ferrite spinel systems as a function of pressure, Solid State Communications 372, 115312 (2023), [doi: 10.1016/j.ssc.2023.115312, LillOA]
15. G.-F. Bouobda Moladje, L. Thuinet, C. Becquart, A. Legris, Radiation induced segregation near dislocations and symmetric tilt grain boundaries in Fe-Cr alloys: A phase-field study, Acta Materialia 225, 117523 (2022), [doi: 10.1016/j.actamat.2021.117523, LillOA]
14. C. Lapointe, T.D. Swinburne, L. Proville, C. Becquart, N. Mousseau, M.-C. Marinica, Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects, Physical Review Materials 6;11, 113803 (2022), [doi: 10.1103/physrevmaterials.6.113803, LillOA]
13. Ã.A. Restrepo, Ã. Arnache, J. Restrepo, C. Becquart, N. Mousseau, Structural modeling of ZnFe2O4 systems using Buckingham potentials with static molecular dynamics, Solid State Communications 114914 (2022), [doi: 10.1016/j.ssc.2022.114914, LillOA]
12. Ã.A. Restrepo, Ã. Arnache, J. Restrepo, C. Becquart, N. Mousseau, Comparison of bulk basic properties with different existing Ni-Fe-O empirical potentials for Fe3O4 and NiFe2O4 spinel ferrites, Computational Materials Science 111653 (2022), [doi: 10.1016/j.commatsci.2022.111653, LillOA]
11. 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]
10. 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]
9. 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]
8. 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]
7. 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]
6. 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]
4. 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]
3. 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]
2. 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]
1. 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]

Full list (The link could be slow)

Conference presentations

10. G.-F. Bouobda Moladje, L. Thuinet, C. Becquart, C. Domain, A. Legris, Application of the phase field method to irradiation damage simulation in metallic alloys, Communication dans un congrès sans actes, Thermec, Virtual Conference, Autriche, May 2021 [LillOA]
9. L. Thuinet, G.-F. Bouobda Moladje, C. Becquart, A. Legris, A Phase-Field Model for Dislocation Climb under Irradiation: Formalism and Applications to Radiation Induced Segregation in Fe-Cr Alloys, Conférence invitée, 10th International Conference on Multiscale Materials Modeling (MMM10), Baltimore, MD, Etats-Unis d'Amérique, Oct 2022 [LillOA]
8. L. Thuinet, G.-F. Bouobda Moladje, C. Becquart, A. Legris, A phase-field study of radiation induced segregation near dislocations, Communication dans un congrès sans actes, NuMat2022. The Nuclear Materials Conference, Gand, Belgique, Oct 2022 [LillOA]
7. A. Debacker, A. Souidi, E. Hodille, C. Becquart, C. Domain, M.-F. Barthe, Modelling and experimental validation of the formation of nanocavities in tungsten, Poster, 6th Nuclear Materials Conference (NuMat 2020), Online, Belgique, Oct 2020 [LillOA]
6. A. Theodorou, M. Syskaki, Z. Kotsina, M. Axiotis, G. Apostopoulos, A. Debacker, C. Becquart, C. Domain, P. Olsson, Reactions between irradiation defects and carbon in proton irradiated α-Fe; comparison of resistivity recovery experiments and kinetic Monte-Carlo simulations, Poster, 6th Nuclear Materials Conference (NuMat 2020), Online, Belgique, Oct 2020 [LillOA]
5. C. Domain, A. Debacker, J. Vidal, C. Becquart, Insights of statistics and large atomic mechanism database for microstructure modelling under irradiation, Communication dans un congrès sans actes, 6th Nuclear Materials Conference (NuMat 2020), Online, Belgique, Oct 2020 [LillOA]
4. C. Paré, J. Vidal, C. Domain, C. Becquart, Solute segregation at grain boundaries in Fe at the atomic scale, Poster, 6th Nuclear Materials Conference (NuMat 2020), Online, Belgique, Oct 2020 [LillOA]
3. C. Domain, C. Becquart, Multi-scale modelling of microstructure evolution under irradiation — importance of statistics and large atomic mechanism database, Conférence invitée, The 15th conference of COmputer Simulation of IRradiation Effects in Solids (COSIRES 2022), Porquerolles, France, May 2022 [LillOA]
2. A. Nair, C. Becquart, C. Domain, A. Debacker, Modeling the primary damage in nickel and nickel-based alloys: a statistical study, Poster, The 15th conference of COmputer Simulation of IRradiation Effects in Solids (COSIRES 2022), Porquerolles, France, May 2022 [LillOA]
1. A. Nair, C. Becquart, C. Domain, A. Debacker, The influence of cascade energy, cascade morphology and atypical cascades in primary damage: a statistical study on nickel and nickel based alloys, Communication dans un congrès sans actes, 2022 Nuclear Materials Conference (NuMAT 2022), Gent, Belgique, Oct 2022 [LillOA]

Full list (The link could be slow)