UMET - Liste des publications de Charlotte BECQUART

Book contributions

8. C. Becquart, N. Mousseau, C. Domain, Kinetic Monte Carlo Simulations of Irradiation Effects, in Comprehensive Nuclear Materials 2nd edition, Volume 1, Elsevier pp. 754-778 (2020) [doi: 10.1016/B978-0-12-803581-8.11685-6, LillOA]
7. C. Becquart, C. Domain, M. Fivel, M. Perez, L. Thuinet, Modeling Tools: From the Atom to the Macroscopic Scale, in Mechanics - Microstructure - Corrosion Coupling: Concepts, Experiments, Modeling and Cases, ISTE Editions pp. 145-168 (2019) [doi: 10.1016/B978-1-78548-309-7.50007-7, LillOA]
6. C. Becquart, C. Domain, M. Fivel, M. Perez, L. Thuinet, Notions fondamentales : outils de modélisation, de l’atome à l’échelle macroscopique, in Couplage « mécanique – microstructure – corrosion », ISTE Editions pp. 161-181 (2018) [LillOA]
5. C. Becquart, N. Mousseau, C. Domain, Kinetic Monte Carlo Simulations of Irradiation Effects, in Reference Module in Materials Science and Materials Engineering, Elsevier (2019) [LillOA]
4. C. Domain, C. Becquart, Object KineticMonte Carlo (OKMC): A Coarse-Grained Approach to Radiation Damage, in Handbook of Materials Modeling [Y. Chen, E. Homer, C.A. Schuh (eds)], Springer Nature (Switzerland) (2018) [LillOA]
3. C. Becquart, N. Mousseau, C. Domain, Atomistic Kinetic Monte Carlo and Solute Effects, in Handbook of Materials Modeling: Applications: Current and Emerging Materials [W. Andreoni, S. Yip (eds)], Springer International Publishing (2019) [LillOA]
2. C. Becquart, A. De Backer, C. Domain, Atomistic Modeling of Radiation Damage in Metallic Alloys, in Handbook of Mechanics of Materials [C.-H. Hsueh (eds)], Springer Nature Singapore Pte Ltd. pp. 1-30 (2018) [LillOA]
1. C. Becquart, F. Soisson, Monte Carlo Simulations of Precipitation Under Irradiation, in Handbook of Mechanics of Materials [C.-H. Hsueh (eds)], Springer Nature Singapore Pte Ltd. pp. 1-29 (2018) [LillOA]

Publications in international research journals

• 2025
  92. 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]
• 2024
  91. 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]
  90. 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]
• 2023
  89. 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]
  88. �.A. Restrepo, �. 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]
• 2022
  87. 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]
  86. 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]
  85. �.A. Restrepo, �. 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]
  84. �.A. Restrepo, �. 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]
  83. 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]
• 2021
  82. 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]
  81. 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]
  80. 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]
  79. 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]
  78. 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]
  77. 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]
• 2020
  76. 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]
  75. 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]
  74. 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]
  73. 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]
  72. 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]
  71. 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]
  70. 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]
  69. 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]
• 2019
  68. 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]
  67. 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]
• 2018
  66. 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]
  65. 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]
  64. 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]
  63. 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]
  62. 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]
  61. 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]
• 2017
  60. 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 (2017), [doi: 10.1088/1741-4326/aa8e0c, LillOA]
  59. A. De Backer, D.R. Mason, C. Domain, D. Nguyen-Manh, M.-C. Marinica, L. Ventelon, C. Becquart, S.L. 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]
  58. D.R. 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]
  57. O. Waseda, H. Goldenstein, G.F.B.L.E. Silva, A. Neiva, P. Chantrenne, J. Morthomas, M. Perez, C. Becquart, R.G. 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]
  56. E.T. Bentria, G.K. 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]
  55. O.A. 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]
  54. J. Marian, C. 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, 92008 (2017), [doi: 10.1088/1741-4326/aa5e8d, LillOA]
  53. 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]
  52. M.G.D.V. Cuppari, R.G. Veiga, H. Goldenstein, J.E.G. 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]
  51. E. Hodille, A. Založnik, S. Markelj, T. Schwarz-Selinger, C. Becquart, R. Bisson, C. Grisolia, Simulations of atomic deuterium exposure in self-damaged tungsten, Nuclear Fusion 57, 56002 (2017), [doi: 10.1088/1741-4326/aa5aa5, LillOA]
  50. M. Chiapetto, L. Messina, C. 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, LillOA]
  49. O. Waseda, R.G. Veiga, J. Morthomas, P. Chantrenne, C. 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, LillOA]
• 2016
  48. 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]
  47. 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]
  46. I.H. Sahputra, A. Chakrabarty, O.A. 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 (2016), [doi: 10.1002/pssb.201600408, LillOA]
  45. A. Chakrabarty, O. Bouhali, N. Mousseau, C. 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, 44710 (2016), [doi: 10.1063/1.4958966, LillOA]
  44. L. Messina, M. Chiapetto, P. Olsson, C. 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, LillOA]
  43. M. Chiapetto, L. Malerba, A. Puype, C. 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, LillOA]
  42. M. Chiapetto, C. 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, LillOA]
  41. A. De Backer, A.E. Sand, C. Ortiz, C. Domain, P. Olsson, E. Berthod, C. Becquart, Primary damage in tungsten using the binary collision approximation, molecular dynamic simulations and the density functional theory, Physica Scripta T167, 14018 (2016), [doi: 10.1088/0031-8949/T167/1/014018, LillOA]
  40. E. Hodille, Y. Ferro, N. Fernandez, C. Becquart, T. Angot, J. Layet, R. Bisson, C. Grisolia, Study of hydrogen isotopes behavior in tungsten by a multi trapping macroscopic rate equation model, Physica Scripta T167, 14011 (2016), [doi: 10.1088/0031-8949/2016/T167/014011, LillOA]
  39. A.E. Sand, J. Dequeker, C. 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, LillOA]
  38. O.A. Restrepo, N. Mousseau, F. El-Mellouhi, O. Bouhali, M. Trochet, C. 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, LillOA]
• 2015
  37. E. Hodille, X. Bonnin, R. Bisson, T. Angot, C. Becquart, J. 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, LillOA]
  36. A. De Backer, G. Adjanor, C. Domain, M. Lescoat, S. Jublot-Leclerc, F. Fortuna, A. Gentils, C. Ortiz, A. Souidi, C. Becquart, Modeling of helium bubble nucleation and growth in austenitic stainless steels using an Object Kinetic Monte Carlo method, Nuclear Instruments and Methods in Physics Research Section B. Beam Interactions with Materials and Atoms 352, 107-114 (2015), [doi: 10.1016/j.nimb.2014.11.110, LillOA]
  35. R.G. Veiga, H. Goldenstein, M. Perez, C. 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, LillOA]
  34. M. Chiapetto, L. Malerba, C. 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, LillOA]
  33. A. Souidi, M. Hou, C. 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, LillOA]
  32. M. Chiapetto, C. 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, LillOA]
  31. M. Chiapetto, L. Malerba, C. 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, LillOA]
  30. M. Chiapetto, C. Becquart, C. Domain, L. Malerba, Kinetic Monte Carlo simulation of nanostructural evolution under post-irradiation annealing in dilute FeMnNi, Physica Status Solidi 12, 20-24 (2015), [doi: 10.1002/pssc.201400143, LillOA]
• 2014
  29. J. Boisse, A. De Backer, C. Domain, C. 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, LillOA]
  28. G.-H. Lu, H.-B. Zhou, C. Becquart, A review of modelling and simulation of hydrogen behaviour in tungsten at different scales, Nuclear Fusion 54, 86001 (2014), [doi: 10.1088/0029-5515/54/8/086001, LillOA]
  27. D. Costa, G. Adjanor, C. 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, LillOA]
  26. J. Boisse, C. Domain, C. 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, LillOA]
  25. C. Ortiz, A. Souidi, C. 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, LillOA]
  24. J. Piochaud, T.P.C. Klaver, G. Adjanor, P. Olsson, C. Domain, C. 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, LillOA]
  23. R.G. Veiga, C. 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, LillOA]
• 2013
  22. V. Jansson, L. Malerba, A. De Backer, C. 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, LillOA]
  21. R.G. Veiga, M. Perez, C. Becquart, C. Domain, Atomistic modeling of carbon Cottrell atmospheres in bcc iron, Journal of Physics Condensed Matter 25, 25401 (2013), [doi: 10.1088/0953-8984/25/2/025401, LillOA]
  20. M. Rieth, S.L. Dudarev, S. Gonzalez De Vicente, J. Aktaa, T. Ahlgren, S. Antusch, D. Armstrong, M. Balden, N. Baluc, M. Barthe, W. Basuki, M. Battabyal, C. Becquart, D. Blagoeva, H. Boldyryeva, J. Brinkmann, M. Celino, L. Ciupinski, J. 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. 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. Roberts, L. Romaner, M. Rosiski, M. Sanchez, W. Schulmeyer, H. Traxler, A. Ureña, J. Van Der Laan, L. Veleva, S. Wahlberg, M. Walter, T. Weber, T. Weitkamp, S. Wurster, M. Yar, J. 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, LillOA]
• 2012
  19. A. De Backer, C. Ortiz, C. Domain, M. Barthe, C. 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, LillOA]
  18. A. De Backer, P. Lhuillier, C. Becquart, M. 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, LillOA]
  17. C. 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, LillOA]
  16. R. Ngayam-Happy, C. 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, LillOA]
• 2011
  15. C. Becquart, M. Barthe, A. De Backer, Modelling radiation damage and He production in tungsten, Physica Scripta T145, 14048 (2011), [doi: 10.1088/0031-8949/2011/T145/014048, LillOA]
  14. M. Rieth, J. Boutard, S.L. Dudarev, T. Ahlgren, S. Antusch, N. Baluc, M. Barthe, C. Becquart, L. Ciupinski, J. Correia, C. Domain, J. Fikar, E. Fortuna, C.-C. Fu, E. Gaganidze, T. Galán, C. García-Rosales, B. Gludovatz, H. Greuner, K. Heinola, N. Holstein, N. Juslin, F. Koch, W. Krauss, K. Kurzydlowski, J. Linke, C. Linsmeier, N. Luzginova, H. Maier, M. Martínez, J. 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. Van Der Laan, L. Veleva, L. Ventelon, S. Wahlberg, F. Willaime, S. Wurster, M. 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, LillOA]
  13. A. Souidi, M. Hou, C. Becquart, L. Malerba, C. Domain, R. 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, LillOA]
  12. R.G. Veiga, M. Perez, C. 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, LillOA]
  11. M. Pascuet, N. Castin, C. 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, LillOA]
  10. C. Becquart, C. Domain, Modeling Microstructure and Irradiation Effects, Metallurgical and Materials Transactions A 42, 852-870 (2011), [doi: 10.1007/s11661-010-0460-7, LillOA]
• 2010
  9. R. Ngayam-Happy, P. Olsson, C. 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, LillOA]
  8. L. Malerba, G.J. Ackland, C. Becquart, G. Bonny, C. Domain, S.L. Dudarev, C.-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, LillOA]
  7. F. Soisson, C. 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, LillOA]
  6. 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. 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, LillOA]
  5. C. Becquart, A. Barbu, J.L. Bocquet, M.J. Caturla, C. Domain, C.-C. Fu, S.I. Golubov, M. Hou, L. Malerba, C. Ortiz, A. Souidi, R. 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, LillOA]
  4. C. 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, LillOA]
  3. M. Hou, C. Ortiz, C. Becquart, C. Domain, U. Sarkar, A. De Backer, 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, LillOA]
  2. R.G. 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, 54103 (2010), [doi: 10.1103/PhysRevB.82.054103, LillOA]
  1. C. Becquart, C. Domain, U. Sarkar, A. De Backer, 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, LillOA]