Ingénieur Sénior

Charlotte Becquart, Andrée de Backer, Pär Olsson, Christophe 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, Elsevier, 2021, 547, pp.152816. ⟨10.1016/j.jnucmat.2021.152816⟩. ⟨hal-03159140⟩

R Candela, S Gelin, N Mousseau, R Veiga, C. Domain, et al.. Investigating the kinetics of the formation of a C Cottrell atmosphere around a screw dislocation in bcc iron: a mixed-lattice atomistic kinetic Monte-Carlo analysis. Journal of Physics: Condensed Matter, IOP Publishing, 2021, 33 (6), pp.065704. ⟨10.1088/1361-648X/abc6c3⟩. ⟨hal-03159172⟩

Andrée de Backer, Charlotte Becquart, Pär Olsson, Christophe 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, Elsevier, 2021, 549, pp.152887. ⟨10.1016/j.jnucmat.2021.152887⟩. ⟨hal-03159136⟩

R. Badyka, S. Saillet, J Emo, Christophe Domain, Cristelle Pareige. Effect of Ni, Mo and Mn content on spinodal decomposition kinetics and G-phase precipitation of aged model cast austenitic stainless steels.. Journal of Nuclear Materials, Elsevier, 2021, 555, pp.153123. ⟨10.1016/j.jnucmat.2021.153123⟩. ⟨hal-03254730⟩

N. Castin, G. Bonny, A. Bakaev, F. Bergner, C. Domain, et al.. The dominant mechanisms for the formation of solute-rich clusters in low-Cu steels under irradiation. Materials today energy, Elsevier Ltd, 2020, 17, pp.100472. ⟨10.1016/j.mtener.2020.100472⟩. ⟨hal-03115399⟩

Aurélie Jacob, Christophe Domain, Gilles Adjanor, Patrick Todeschini, Erwin Povoden-Karadeniz. Thermodynamic modeling of G-phase and assessment of phase stabilities in reactor pressure vessel steels and cast duplex stainless steels. Journal of Nuclear Materials, Elsevier, 2020, 533, pp.152091. ⟨10.1016/j.jnucmat.2020.152091⟩. ⟨hal-03159186⟩

Leifeng Zhang, Bertrand Radiguet, Patrick Todeschini, Christophe Domain, yang Shen, et al.. Study of solute segregation behavior at carbide–ferrite interfaces in 16MND5 welds. Journal of Nuclear Materials, Elsevier, 2020, 542, pp.152531. ⟨10.1016/j.jnucmat.2020.152531⟩. ⟨hal-03115392⟩

R. Badyka, Sébastien Saillet, C. Domain, C. Pareige. Effect of annealing treatment at 550 °C on ferrite of thermally aged cast austenitic stainless steels and ageing kinetics of reverted cast austenitic stainless steels. Journal of Nuclear Materials, Elsevier, 2020, 542, pp.152530. ⟨10.1016/j.jnucmat.2020.152530⟩. ⟨hal-02943308⟩

Luca Messina, Alessio Quaglino, Alexandra Goryaeva, Mihai-Cosmin Marinica, Christophe Domain, et al.. A DFT-driven multifidelity framework for constructing efficient energy models for atomic-scale simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2020, 483, pp.15-21. ⟨10.1016/j.nimb.2020.09.011⟩. ⟨hal-03159191⟩

Salim Ferhat, Christophe Domain, Julien Vidal, Didier Noël, Bernard Ratier, et al.. Flexible thermoelectric device based on TiS2(HA)x n-type nanocomposite printed on paper. Organic Electronics, Elsevier, 2019, 68, pp.256-263. ⟨10.1016/j.orgel.2019.02.031⟩. ⟨hal-02062112⟩

B. Christiaen, C. Domain, L. Thuinet, A. Ambard, A. Legris. A new scenario for ‹c› vacancy loop formation in zirconium based on atomic-scale modeling. Acta Materialia, Elsevier, 2019, 179, pp.93-106. ⟨10.1016/j.actamat.2019.07.030⟩. ⟨hal-02445245⟩

Leifeng Zhang, Bertrand Radiguet, Patrick Todeschini, Christophe Domain, yang Shen, et al.. Investigation of solute segregation behavior using a correlative EBSD/TKD/APT methodology in a 16MND5 weld. Journal of Nuclear Materials, Elsevier, 2019, 523, pp.434-443. ⟨10.1016/j.jnucmat.2019.06.002⟩. ⟨hal-02172714⟩

G. Bonny, C. Domain, N. Castin, P. Olsson, L. Malerba. The impact of alloying elements on the precipitation stability and kinetics in iron based alloys: An atomistic study. Computational Materials Science, Elsevier, 2019, 161, pp.309-320. ⟨10.1016/j.commatsci.2019.02.007⟩. ⟨hal-02062109⟩

R. Badyka, G. Monnet, S. Saillet, C. Domain, C. Pareige. Quantification of hardening contribution of G-Phase precipitation and spinodal decomposition in aged duplex stainless steel: APT analysis and micro-hardness measurements. Journal of Nuclear Materials, Elsevier, 2019, 514, pp.266-275. ⟨10.1016/j.jnucmat.2018.12.002⟩. ⟨hal-02061837⟩

A. de Backer, D. Mason, C. Domain, D. Nguyen-Manh, M.-C. Marinica, et al.. Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten. Nuclear Fusion, IOP Publishing, 2018, 58 (1), ⟨10.1088/1741-4326/aa8e0c⟩. ⟨hal-01828011⟩

A. de Backer, C. Domain, C. S. Becquart, L. Luneville, D. Simeone, et al.. A model of defect cluster creation in fragmented cascades in metals based on morphological analysis. Journal of Physics: Condensed Matter, IOP Publishing, 2018, 30 (40), ⟨10.1088/1361-648X/aadb4e⟩. ⟨hal-02623707⟩

C 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, IOP Publishing, 2018, 30 (33), ⟨10.1088/1361-648X/aad25d⟩. ⟨hal-01856251⟩

Salim Ferhat, Christophe Domain, Julien Vidal, Didier Noël, Bernard Ratier, et al.. Organic thermoelectric devices based on a stable n-type nanocomposite printed on paper. Sustainable Energy Fuels, 2018, 2, 2018, pp.387-395. ⟨10.1039/C7SE00313G⟩. ⟨hal-01773626⟩

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, Elsevier, 2018, 500, pp.92 - 109. ⟨10.1016/j.jnucmat.2017.12.022⟩. ⟨hal-01828006⟩

yan Zhao, Binyan He, Sébastien Saillet, Christophe Domain, Patrick Le Delliou, et al.. Anti-aging treatment of nuclear power plant steel. Materials Science and Engineering: A, Elsevier, 2018, 735, pp.73 - 80. ⟨10.1016/j.msea.2018.08.023⟩. ⟨hal-01858543⟩

R. Badyka, S. Saillet, C. Domain, G. Monnet, C. Pareige. Hardening Contribution of G-Phase Nanoparticle Precipitation and Spinodal Decomposition in Aged Duplex Stainless Steel Studied by APT Analysis and Micro-Hardness of Ferrite. Microscopy and Microanalysis, Cambridge University Press (CUP), 2018, 24 (S1), pp.2210 - 2211. ⟨10.1017/S1431927618011534⟩. ⟨hal-01856544⟩

C. Domain, C.S. Becquart. Solute – 〈111〉 interstitial loop interaction in α-Fe: A DFT study. Journal of Nuclear Materials, Elsevier, 2018, 499, pp.582 - 594. ⟨10.1016/j.jnucmat.2017.10.070⟩. ⟨hal-01828005⟩

N. Castin, M.I. Pascuet, L. Messina, C. Domain, P. Olsson, et al.. Advanced atomistic models for radiation damage in Fe-based alloys: Contributions and future perspectives from artificial neural networks. Computational Materials Science, Elsevier, 2018, 148, pp.116 - 130. ⟨10.1016/j.commatsci.2018.02.025⟩. ⟨hal-01828010⟩

R. Badyka, C. Pareige, S. Saillet, C. Domain. Influence of Ni, Mo and Mn Content on the G-Phase Precipitation and Spinodal Decomposition of Aged Duplex Stainless Steels.. Microscopy and Microanalysis, Cambridge University Press (CUP), 2017, 23 (S1), pp.728 - 729. ⟨10.1017/S1431927617004305⟩. ⟨hal-01828017⟩

G. Bonny, A. Bakaev, P. Olsson, C. Domain, E.E. Zhurkin, et al.. Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels. Journal of Nuclear Materials, Elsevier, 2017, 484, pp.42 - 50. ⟨10.1016/j.jnucmat.2016.11.017⟩. ⟨hal-01828012⟩

Jaime Marian, Charlotte Becquart, Christophe Domain, Sergei Dudarev, Mark Gilbert, et al.. Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions. Nuclear Fusion, IOP Publishing, 2017, 57 (9), ⟨10.1088/1741-4326/aa5e8d⟩. ⟨hal-01828019⟩

Luca Messina, Nicolas Castin, Christophe Domain, Pär Olsson. Introducing ab initio based neural networks for transition-rate prediction in kinetic Monte Carlo simulations. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2017, 95 (6), ⟨10.1103/PhysRevB.95.064112⟩. ⟨hal-01828015⟩

N. Castin, L. Messina, C. Domain, R. Pasianot, P. Olsson. Improved atomistic Monte Carlo models based on $ab-initio$ -trained neural networks: Application to FeCu and FeCr alloys. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2017, 95, pp.214117. ⟨10.1103/PhysRevB.95.214117⟩. ⟨hal-01828014⟩

D de Backer, D Mason, C. Domain, D Nguyen-Manh, C. Marinica, et al.. Hydrogen accumulation around dislocation loops and edge dislocations: from atomistic to mesoscopic scales in BCC tungsten. Physica Scripta, IOP Publishing, 2017, T170, ⟨10.1088/1402-4896/aa9400⟩. ⟨hal-01828016⟩

y. Xu, J. Roques, C. Domain, E. Simoni. Carbon diffusion in bulk hcp zirconium: A multi-scale approach. Journal of Nuclear Materials, Elsevier, 2016, 473, pp.61-67. ⟨10.1016/j.jnucmat.2016.02.010⟩. ⟨in2p3-01339312⟩

P. Olsson, C. Becquart, C. Domain. Ab initio threshold displacement energies in iron. Materials Research Letters, 2016, 4 (4), pp.219 - 225. ⟨10.1080/21663831.2016.1181680⟩. ⟨hal-01828021⟩

G. Bonny, N. Castin, C. Domain, P. Olsson, B. Verreyken, et al.. Density functional theory-based cluster expansion to simulate thermal annealing in FeCrW alloys. Philosophical Magazine, Taylor & Francis, 2016, 97 (5), pp.299 - 317. ⟨10.1080/14786435.2016.1258123⟩. ⟨hal-01828020⟩

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, Elsevier, 2016, 470, pp.119 - 127. ⟨10.1016/j.jnucmat.2015.12.012⟩. ⟨hal-01828022⟩

Jean-Baptiste Baudouin, Akiyoshi Nomoto, Michel Perez, Ghiath Monnet, Christophe Domain. Molecular dynamics investigation of the interaction of an edge dislocation with Frank loops in Fe―Ni 10―Cr 20 alloy. Journal of Nuclear Materials, Elsevier, 2015, 465, pp.301--310. ⟨hal-01540094⟩

Cristelle Pareige, J. Emo, S. Saillet, C. Domain, Philippe Pareige. Kinetics of G-phase precipitation and spinodal decomposition in very long aged ferrite of a Mo-free duplex stainless steel. Journal of Nuclear Materials, Elsevier, 2015, 465, pp.383 - 389. ⟨10.1016/j.jnucmat.2015.06.017⟩. ⟨hal-01828030⟩

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, Elsevier, 2015, 352, pp.56 - 60. ⟨10.1016/j.nimb.2014.11.102⟩. ⟨hal-01828024⟩

H. Rouchette, L. Thuinet, A. Legris, A. Ambard, C. Domain. Numerical evaluation of dislocation loop sink strengths: A phase-field approach. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2015, 352, pp.31 - 35. ⟨10.1016/j.nimb.2015.01.006⟩. ⟨hal-01828031⟩

A. de Backer, G. Adjanor, C. Domain, M.L. Lescoat, S. Jublot-Leclerc, et al.. 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, Elsevier, 2015, 352, pp.107 - 114. ⟨10.1016/j.nimb.2014.11.110⟩. ⟨hal-01828028⟩

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 (c), Wiley, 2015, 12 (1-2), pp.20 - 24. ⟨10.1002/pssc.201400143⟩. ⟨hal-01828025⟩

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 Fe 70 Cr 20 Ni 10. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2015, 352, pp.51 - 55. ⟨10.1016/j.nimb.2014.11.114⟩. ⟨hal-01828032⟩

H. Rouchette, L. Thuinet, A. Legris, A. Ambard, C. Domain. Influence of shape anisotropy of self-interstitials on dislocation sink efficiencies in Zr: Multiscale modeling. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2014, 90 (1), ⟨10.1103/PhysRevB.90.014104⟩. ⟨hal-01828047⟩

Luca Messina, Maylise Nastar, Thomas Garnier, Christophe Domain, Pär Olsson. Exact ab initio transport coefficients in bcc Fe − X ( X = Cr , Cu , Mn , Ni , P , Si ) dilute alloys. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2014, 90 (10), ⟨10.1103/PhysRevB.90.104203⟩. ⟨hal-01828042⟩

J. Piochaud, C. Klaver, G. Adjanor, P. Olsson, C. Domain, et al.. First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2014, 89 (2), ⟨10.1103/PhysRevB.89.024101⟩. ⟨hal-01828044⟩

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, Elsevier, 2014, 455 (1-3), pp.10 - 15. ⟨10.1016/j.jnucmat.2014.02.031⟩. ⟨hal-01486154⟩

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, Elsevier, 2014, 452 (1-3), pp.425 - 433. ⟨10.1016/j.jnucmat.2014.05.007⟩. ⟨hal-01828038⟩

Jonathan Emo, Cristelle Pareige, Sébastien Saillet, Christophe Domain, Philippe Pareige. Kinetics of secondary phase precipitation during spinodal decomposition in duplex stainless steels: A kinetic Monte Carlo model – Comparison with atom probe tomography experiments. Journal of Nuclear Materials, Elsevier, 2014, 451 (1-3), pp.361 - 365. ⟨10.1016/j.jnucmat.2014.04.025⟩. ⟨hal-01828039⟩

H. Rouchette, L. Thuinet, A. Legris, A. Ambard, C. Domain. Quantitative phase field model for dislocation sink strength calculations. Computational Materials Science, Elsevier, 2014, 88, pp.50 - 60. ⟨10.1016/j.commatsci.2014.02.011⟩. ⟨hal-01828046⟩

O. Kapikranian, H. Zapolsky, C. Domain, Renaud Patte, Cristelle Pareige, et al.. Atomic structure of grain boundaries in iron modeled using the atomic density function. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2014, 89 (1), ⟨10.1103/PhysRevB.89.014111⟩. ⟨hal-01828041⟩

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, Taylor & Francis, 2014, 169 (7), pp.592 - 602. ⟨10.1080/10420150.2014.920018⟩. ⟨hal-01828043⟩

M Perez, M Blat, F Delabrouille, C Domain, C Pokor, et al.. Sintering of ferritic and austenitic nanopowders using Spark Plasma Sintering. Metallurgical Research & Technology, EDP Sciences, 2014, 111 (5), pp.305--310. ⟨hal-01540102⟩

Julien 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, Cambridge University Press (CUP), 2014, 29 (20), pp.2374-2386. ⟨10.1557/jmr.2014.258⟩. ⟨hal-01943690⟩

D. Terentyev, G. Bonny, C. Domain, G. Monnet, L. Malerba. Mechanisms of radiation strengthening in Fe–Cr alloys as revealed by atomistic studies. Journal of Nuclear Materials, Elsevier, 2013, 442 (1-3), pp.470 - 485. ⟨10.1016/j.jnucmat.2013.03.054⟩. ⟨hal-01828092⟩

Jean-Baptiste Baudouin, Ghiath Monnet, Michel Perez, Christophe Domain, Akiyoshi Nomoto. Effect of the applied stress and the friction stress on the dislocation dissociation in face centered cubic metals. Materials Letters, Elsevier, 2013, 97, pp.93--96. ⟨hal-01540106⟩

R. Soulas, M. Cheynet, E. Rauch, T. Neisius, L. Legras, et al.. TEM investigations of the oxide layers formed on a 316L alloy in simulated PWR environment. Journal of Materials Science, Springer Verlag, 2013, 48 (7), pp.2861-2871. ⟨10.1007/s10853-012-6975-0⟩. ⟨hal-00839666⟩

V. Jansson, L. Malerba, A. de Backer, C. Becquart, C. Domain. Sink strength calculations of dislocations and loops using OKMC. Journal of Nuclear Materials, Elsevier, 2013, 442 (1-3), pp.218 - 226. ⟨10.1016/j.jnucmat.2013.08.052⟩. ⟨hal-01828089⟩

R. Ngayam-Happy, C. Becquart, C. Domain. First principle-based AKMC modelling of the formation and medium-term evolution of point defect and solute-rich clusters in a neutron irradiated complex Fe–CuMnNiSiP alloy representative of reactor pressure vessel steels. Journal of Nuclear Materials, Elsevier, 2013, 440 (1-3), pp.143 - 152. ⟨10.1016/j.jnucmat.2013.04.081⟩. ⟨hal-01828090⟩

G. Vérité, C. Domain, Chu-Chun Fu, P. Gasca, A. Legris, et al.. Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2013, 87 (13), ⟨10.1103/PhysRevB.87.134108⟩. ⟨hal-01828093⟩

Ghiath Monnet, D. Terentyev, G. Bonny, C. Domain, L. Malerba. Mechanisms of radiation strengthening in Fe–Cr alloys as revealed by atomistic studies. Journal of Nuclear Materials, Elsevier, 2013, 442 (1-3), pp.470 - 485. ⟨10.1016/j.jnucmat.2013.03.054⟩. ⟨hal-01830633⟩

A. de Backer, C. 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, Elsevier, 2013, 303, pp.87 - 90. ⟨10.1016/j.nimb.2012.10.025⟩. ⟨hal-01828088⟩

M. Rieth, S. Dudarev, S. Gonzalez de Vicente, J. Aktaa, T. Ahlgren, et al.. Recent progress in research on tungsten materials for nuclear fusion applications in Europe. Journal of Nuclear Materials, Elsevier, 2013, 432 (1-3), pp.482 - 500. ⟨10.1016/j.jnucmat.2012.08.018⟩. ⟨hal-01828091⟩

Ghiath Monnet, Jean-Baptiste Baudouin, Michel Perez, Christophe Domain, Akiyoshi Nomoto. Effect of the applied stress and the friction stress on the dislocation dissociation in face centered cubic metals. Materials Letters, Elsevier, 2013, 97, pp.93 - 96. ⟨10.1016/j.matlet.2012.10.117⟩. ⟨hal-01830641⟩

Rga Veiga, M Perez, Cs Becquart, C Domain. Atomistic modeling of carbon Cottrell atmospheres in bcc iron. Journal of Physics: Condensed Matter, IOP Publishing, 2012, 25 (2), pp.025401. ⟨hal-01540113⟩

K. Sebbari, J. Roques, E. Simoni, C. Domain, H. Perron, et al.. First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface. Surface Science, Elsevier, 2012, 606, pp.1135-1141. ⟨10.1016/j.susc.2012.01.023⟩. ⟨in2p3-00723823⟩

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, Elsevier, 2012, 426 (1-3), pp.198 - 207. ⟨10.1016/j.jnucmat.2012.03.033⟩. ⟨hal-01828096⟩

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, Elsevier, 2012, 16 (3), pp.115 - 125. ⟨10.1016/j.cossms.2012.01.001⟩. ⟨hal-01828094⟩

B. Minov, M. Lambrecht, D. Terentyev, C. Domain, M. Konstantinović. Structure of nanoscale copper precipitates in neutron-irradiated Fe-Cu-C alloys. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2012, 85 (2), ⟨10.1103/PhysRevB.85.024202⟩. ⟨hal-01828095⟩

K. Sebbari, C. Domain, J. Roques, H. Perron, E. Simoni, et al.. Investigation of hydrogen bonds and temperature effects on the water monolayer adsorption on rutile TiO2 (110) by first-principles molecular dynamics simulations. Surface Science, Elsevier, 2011, 605, pp.1275-1280. ⟨10.1016/j.susc.2011.04.015⟩. ⟨in2p3-00616810⟩

M. Rieth, L. Boutard, S. Dudarev, T. Ahlgren, S. Antusch, et al.. Review on the EFDA programme on tungsten materials technology and science. Journal of Nuclear Materials, Elsevier, 2011, 417 (1-3), pp.463 - 467. ⟨10.1016/j.jnucmat.2011.01.075⟩. ⟨hal-01828097⟩

Rga Veiga, M Perez, Cs Becquart, E Clouet, C Domain. Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron. Acta Materialia, Elsevier, 2011, 59 (18), pp.6963--6974. ⟨hal-01540115⟩

Cristelle Pareige, M. Roussel, S. Novy, V. Kuksenko, P. Olsson, et al.. Kinetic study of phase transformation in a highly concentrated Fe–Cr alloy: Monte Carlo simulation versus experiments. Acta Materialia, Elsevier, 2011, 59 (6), pp.2404 - 2411. ⟨10.1016/j.actamat.2010.12.038⟩. ⟨hal-01828099⟩

R. G. A. Veiga, Michel Perez, C. S. Becquart, E. Clouet, C. Domain. Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in alpha-iron. Acta Materialia, Elsevier, 2011, 59 (18), pp.6963-6974. ⟨10.1016/j.actamat.2011.07.048⟩. ⟨hal-01822580⟩

C. Becquart, C. Domain. Modeling Microstructure and Irradiation Effects. Metallurgical and Materials Transactions A, Springer Verlag/ASM International, 2011, 42 (4), pp.852 - 870. ⟨10.1007/s11661-010-0460-7⟩. ⟨hal-01828100⟩

A. Souidi, M. Hou, C. Becquart, L. Malerba, C. Domain, et al.. On the correlation between primary damage and long-term nanostructural evolution in iron under irradiation. Journal of Nuclear Materials, Elsevier, 2011, 419 (1-3), pp.122 - 133. ⟨10.1016/j.jnucmat.2011.08.049⟩. ⟨hal-01828101⟩

P. Olsson, C. Klaver, C. Domain. Ab initio study of solute transition-metal interactions with point defects in bcc Fe. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2010, 81 (5), ⟨10.1103/PhysRevB.81.054102⟩. ⟨hal-01828116⟩

C. Becquart, C. Domain. Introducing chemistry in atomistic kinetic Monte Carlo simulations of Fe alloys under irradiation. physica status solidi (b), Wiley, 2010, 247 (1), pp.9 - 22. ⟨10.1002/pssb.200945251⟩. ⟨hal-01828137⟩

G. Adjanor, S. Bugat, C. Domain, A. Barbu. Overview of the RPV-2 and INTERN-1 packages: From primary damage to microplasticity. Journal of Nuclear Materials, Elsevier, 2010, 406 (1), pp.175 - 186. ⟨10.1016/j.jnucmat.2009.09.006⟩. ⟨hal-01828105⟩

M. Hou, C. Ortiz, C. Becquart, C. Domain, U. Sarkar, et al.. Microstructure evolution of irradiated tungsten: Crystal effects in He and H implantation as modelled in the Binary Collision Approximation. Journal of Nuclear Materials, Elsevier, 2010, 403 (1-3), pp.89 - 100. ⟨10.1016/j.jnucmat.2010.06.004⟩. ⟨hal-01828110⟩

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, Elsevier, 2010, 407 (1), pp.16 - 28. ⟨10.1016/j.jnucmat.2010.07.004⟩. ⟨hal-01828111⟩

L. Malerba, G. Ackland, C. Becquart, G. Bonny, C. Domain, et al.. Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project. Journal of Nuclear Materials, Elsevier, 2010, 406 (1), pp.7 - 18. ⟨10.1016/j.jnucmat.2010.05.016⟩. ⟨hal-01828115⟩

C. Becquart, A. Barbu, L. Bocquet, M. Caturla, C. Domain, et al.. Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods. Journal of Nuclear Materials, Elsevier, 2010, 406 (1), pp.39 - 54. ⟨10.1016/j.jnucmat.2010.05.019⟩. ⟨hal-01828107⟩

D. Terentyev, G. Bonny, C. Domain, R. Pasianot. Interaction of a 1 2 ⟨ 111 ⟩ screw dislocation with Cr precipitates in bcc Fe studied by molecular dynamics. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2010, 81 (21), ⟨10.1103/PhysRevB.81.214106⟩. ⟨hal-01828144⟩

F. Soisson, C. Becquart, N. Castin, C. Domain, L. Malerba, et al.. Atomistic Kinetic Monte Carlo studies of microchemical evolutions driven by diffusion processes under irradiation. Journal of Nuclear Materials, Elsevier, 2010, 406 (1), pp.55 - 67. ⟨10.1016/j.jnucmat.2010.05.018⟩. ⟨hal-01828143⟩

C. 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, Elsevier, 2010, 403 (1-3), pp.75 - 88. ⟨10.1016/j.jnucmat.2010.06.003⟩. ⟨hal-01828108⟩

L. Malerba, C. Marinica, N. Anento, C. Björkas, H. Nguyen, et al.. Comparison of empirical interatomic potentials for iron applied to radiation damage studies. Journal of Nuclear Materials, Elsevier, 2010, 406 (1), pp.19 - 38. ⟨10.1016/j.jnucmat.2010.05.017⟩. ⟨hal-01828113⟩

R. G. A. Veiga, Michel Perez, C. S. Becquart, C. Domain, S. Garruchet. Effect of the stress field of an edge dislocation on carbon diffusion in alpha-iron: Coupling molecular statics and atomistic kinetic Monte Carlo. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2010, 82 (5), ⟨10.1103/PhysRevB.82.054103⟩. ⟨hal-01822663⟩

R. G. A. Veiga, Michel Perez, Charlotte Becquart, Christophe Domain, Sébastien 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: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2010, 82, pp.054103. ⟨hal-00511286⟩

Charlotte Becquart, Christophe Domain. MOLECULAR DDYNAMICS SIMULATIONS OF DAMAGE AND PLASTICITY - THE ROLE OF AB INITIO CALCULATIONS IN THE DEVELOPMENT OF INTERATOMIC POTENTIALS.. Philosophical Magazine, Taylor & Francis, 2009, 89 (34-36), pp.3215-3234. ⟨10.1080/14786430903250819⟩. ⟨hal-00541678⟩

Cristelle Pareige, C. Domain, P. Olsson. Short- and long-range orders in Fe–Cr: A Monte Carlo study. Journal of Applied Physics, American Institute of Physics, 2009, 106 (10), ⟨10.1063/1.3257232⟩. ⟨hal-01828256⟩

C. Becquart, C. Domain. An object Kinetic Monte Carlo Simulation of the dynamics of helium and point defects in tungsten. Journal of Nuclear Materials, Elsevier, 2009, 385 (2), pp.223 - 227. ⟨10.1016/j.jnucmat.2008.11.027⟩. ⟨hal-01828147⟩

P. Olsson, C. Domain, J.-F. Guillemoles. Ferromagnetic Compounds for High Efficiency Photovoltaic Conversion: The Case of AlP:Cr. Physical Review Letters, American Physical Society, 2009, 102 (22), ⟨10.1103/PhysRevLett.102.227204⟩. ⟨hal-01828155⟩

Ghiath Monnet, Christophe Domain, Sylvain Queyreau, Sanae Naamane, Benoit Devincre. Atomic and dislocation dynamics simulations of plastic deformation in reactor pressure vessel steel. Journal of Nuclear Materials, Elsevier, 2009, 394 (2-3), pp.174 - 181. ⟨10.1016/j.jnucmat.2009.09.005⟩. ⟨hal-01828154⟩

C. Becquart, C. Domain. A density functional theory assessment of the clustering behaviour of He and H in tungsten. Journal of Nuclear Materials, Elsevier, 2009, 386-388 (2), pp.109 - 111. ⟨10.1016/j.jnucmat.2008.12.085⟩. ⟨hal-01828150⟩

H. Perron, J. Roques, C. Domain, R. Drot, E. Simoni, et al.. Theoretical Investigation of the Uranyl Ion Sorption on the Rutile TiO2(110) Face. Inorganic Chemistry, American Chemical Society, 2008, 47, pp.10991-10997. ⟨10.1021/ic801246k⟩. ⟨in2p3-00422532⟩

C. Becquart, C. Domain, P Olsson, A. Legris, J Guillemoles. Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only). Journal of Physics: Condensed Matter, IOP Publishing, 2008, 20 (6), pp.3215 - 3234. ⟨10.1088/0953-8984/20/6/064224⟩. ⟨hal-01828277⟩

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, Elsevier, 2008, 382 (2-3), pp.77 - 90. ⟨10.1016/j.jnucmat.2008.08.047⟩. ⟨hal-01828292⟩

M. Hou, A. Souidi, C. Becquart, C. Domain, L. Malerba. Relevancy of displacement cascades features to the long term point defect cluster growth. Journal of Nuclear Materials, Elsevier, 2008, 382 (2-3), pp.103 - 111. ⟨10.1016/j.jnucmat.2008.08.034⟩. ⟨hal-01828283⟩

D. Terentyev, C. Klaver, P. Olsson, C. Marinica, F. Willaime, et al.. Self-Trapped Interstitial-Type Defects in Iron. Physical Review Letters, American Physical Society, 2008, 100 (14), ⟨10.1103/PhysRevLett.100.145503⟩. ⟨hal-01828303⟩

E. Vincent, C. Becquart, C. Domain. Microstructural evolution under high flux irradiation of dilute Fe–CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials. Journal of Nuclear Materials, Elsevier, 2008, 382 (2-3), pp.154 - 159. ⟨10.1016/j.jnucmat.2008.08.019⟩. ⟨hal-01828300⟩

Pär Olsson, J-F Guillemoles, C. Domain. Towards improved photovoltaic conversion using dilute magnetic semiconductors (abstract only). Journal of Physics: Condensed Matter, IOP Publishing, 2008, 20 (6), ⟨10.1088/0953-8984/20/6/064226⟩. ⟨hal-01828290⟩

E. Vincent, C. Becquart, Cristelle Pareige, Philippe Pareige, C. Domain. Precipitation of the FeCu system: A critical review of atomic kinetic Monte Carlo simulations. Journal of Nuclear Materials, Elsevier, 2008, 373 (1-3), pp.387 - 401. ⟨10.1016/j.jnucmat.2007.06.016⟩. ⟨hal-01828295⟩

M. Levesque, J. Roques, C. Domain, H. Perron, E. Veilly, et al.. Uranyl interaction with the hydrated (1 1 1) nickel face: A periodic density functional theory investigation. Surface Science, Elsevier, 2008, 602, pp.3331-3337. ⟨10.1016/j.susc.2008.09.006⟩. ⟨in2p3-00422487⟩

F.G. Djurabekova, L. Malerba, C. Domain, C.S. Becquart. Stability and mobility of small vacancy and copper-vacancy clusters in bcc-Fe: An atomistic kinetic Monte Carlo study. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2007, 255 (1), pp.47 - 51. ⟨10.1016/j.nimb.2006.11.009⟩. ⟨hal-01828317⟩

Frédéric Labat, Philippe Baranek, Christophe Domain, Christian Minot, Carlo Adamo. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals. Journal of Chemical Physics, American Institute of Physics, 2007, 126 (15), ⟨10.1063/1.2717168⟩. ⟨hal-01828320⟩

S. Becquart, M. Raulot, G. Bencteux, C. Domain, Michel Perez, et al.. Artificial intelligence applied to atomistic kinetic Monte Carlo simulations in Fe–Cu alloys. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2007, 255 (1), pp.8 - 12. ⟨10.1016/j.nimb.2006.11.039⟩. ⟨hal-01828313⟩

H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, et al.. Optimisation of accurate rutile $TiO_2$ (110), (100), (101) and (001) surface models from periodic DFT calculations. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2007, 117, pp.565-574. ⟨10.1007/s00214-006-0189-y⟩. ⟨in2p3-00142837⟩

C. Becquart, C. Domain. Ab initio calculations about intrinsic point defects and He in W. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2007, 255 (1), pp.23 - 26. ⟨10.1016/j.nimb.2006.11.006⟩. ⟨hal-01828328⟩

Charlotte Becquart, Jean-Marc Raulot, Guy Bencteux, Christophe Domain, Michel Perez, et al.. Atomistic modeling of an Fe system with a small concentration of C. Computational Materials Science, Elsevier, 2007, 40, pp.119-129. ⟨hal-00168918⟩

H. Perron, T. Mellier, C. Domain, J. Roques, E. Simoni, et al.. Structural investigation and electronic properties of the nickel ferrite NiFe2O4: a periodic density functional theory approach. Journal of Physics: Condensed Matter, IOP Publishing, 2007, 19, pp.346219. ⟨10.1088/0953-8984/19/34/346219⟩. ⟨in2p3-00273713⟩

Pär Olsson, Christophe Domain, Janne Wallenius. Ab initio study of Cr interactions with point defects in bcc Fe. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2007, 75 (1), ⟨10.1103/PhysRevB.75.014110⟩. ⟨hal-01828323⟩

E. Vincent, C. Becquart, C. Domain. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe–CuNiMnSi alloys. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2007, 255 (1), pp.78 - 84. ⟨10.1016/j.nimb.2006.11.033⟩. ⟨hal-01828310⟩

Lorenzo Malerba, Charlotte Becquart, Christophe Domain. Object kinetic Monte Carlo study of sink strengths. Journal of Nuclear Materials, Elsevier, 2007, 360 (2), pp.159 - 169. ⟨10.1016/j.jnucmat.2006.10.002⟩. ⟨hal-01828326⟩

H. Perron, Johan Vandenborre, C. Domain, R. Drot, J. Roques, et al.. Combined investigation of water sorption on $TiO_2$ rutile (1 1 0) single crystal face: XPS vs. periodic DFT. Surface Science, Elsevier, 2007, 601, pp.518-527. ⟨10.1016/j.susc.2006.10.015⟩. ⟨in2p3-00134763⟩

H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, et al.. Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on the TiO2 Rutile (110) Face. Inorganic Chemistry, American Chemical Society, 2006, 45, pp.6568-6570. ⟨10.1021/ic0603914⟩. ⟨in2p3-00211960⟩

C. Becquart, K. Decker, C. Domain, J. Ruste, y. Souffez, et al.. Massively parallel molecular dynamics simulations with EAM potentials. Radiation Effects and Defects in Solids, Taylor & Francis, 2006, 142 (1-4), pp.9 - 21. ⟨10.1080/10420159708211592⟩. ⟨hal-01828694⟩

A. Souidi, C. Becquart, C. Domain, D. Terentyev, L. Malerba, et al.. Dependence of radiation damage accumulation in iron on underlying models of displacement cascades and subsequent defect migration. Journal of Nuclear Materials, Elsevier, 2006, 355 (1-3), pp.89 - 103. ⟨10.1016/j.jnucmat.2006.04.009⟩. ⟨hal-01828337⟩

E. Vincent, C. Becquart, C. Domain. Ab initio calculations of self-interstitial interaction and migration with solute atoms in bcc Fe. Journal of Nuclear Materials, Elsevier, 2006, 359 (3), pp.227 - 237. ⟨10.1016/j.jnucmat.2006.08.022⟩. ⟨hal-01828366⟩

C. Becquart *, C. Domain, J. Foct. Ab initio calculations of some atomic and point defect interactions involving C and N in Fe. Philosophical Magazine, Taylor & Francis, 2006, 85 (4-7), pp.533 - 540. ⟨10.1080/02678370412331320152⟩. ⟨hal-01828429⟩

L. Malerba *, C. Becquart, M. Hou, C. Domain. Comparison of algorithms for multiscale modelling of radiation damage in Fe–Cu alloys. Philosophical Magazine, Taylor & Francis, 2006, 85 (4-7), pp.417 - 428. ⟨10.1080/02678370412331320242⟩. ⟨hal-01828431⟩

Charlotte Becquart, Christophe Domain. Migration Energy of He in W Revisited by Ab Initio Calculations. Physical Review Letters, American Physical Society, 2006, 97 (19), ⟨10.1103/PhysRevLett.97.196402⟩. ⟨hal-01828351⟩

Lisa Ventelon, Brian Wirth, Christophe Domain. Helium–self-interstitial atom interaction in α-iron. Journal of Nuclear Materials, Elsevier, 2006, 351 (1-3), pp.119 - 132. ⟨10.1016/j.jnucmat.2006.02.029⟩. ⟨hal-01828360⟩

E. Vincent, C. Becquart, C. Domain. Solute interaction with point defects in α Fe during thermal ageing: A combined ab initio and atomic kinetic Monte Carlo approach. Journal of Nuclear Materials, Elsevier, 2006, 351 (1-3), pp.88 - 99. ⟨10.1016/j.jnucmat.2006.02.018⟩. ⟨hal-01828332⟩

J. Kuriplach, O. Melikhova, C. Domain, C.S. Becquart, D. Kulikov, et al.. Vacancy-solute complexes and their clusters in iron. Applied Surface Science, Elsevier, 2006, 252 (9), pp.3303 - 3308. ⟨10.1016/j.apsusc.2005.08.075⟩. ⟨hal-01828340⟩

C. Becquart, A. Souidi, C. Domain, M. Hou, L. Malerba, et al.. Effect of displacement cascade structure and defect mobility on the growth of point defect clusters under irradiation. Journal of Nuclear Materials, Elsevier, 2006, 351 (1-3), pp.39 - 46. ⟨10.1016/j.jnucmat.2006.02.022⟩. ⟨hal-01828345⟩

A. Souidi, C. Becquart, C. Domain, D. Terentyev, L. Malerba, et al.. Ab initio modelling of defect properties with substitutional and interstitials elements in steels and Zr alloys. Journal of Nuclear Materials, Elsevier, 2006, 351 (1-3), pp.1 - 19. ⟨10.1016/j.jnucmat.2006.02.025⟩. ⟨hal-01828358⟩

C.S. Becquart *, A. Souidi, M. Hou, C. Domain, A. Legris. Ab initio atomic-scale determination of point-defect structure in hcp zirconium. Philosophical Magazine, Taylor & Francis, 2006, 85 (4-7), pp.569 - 575. ⟨10.1080/14786430412331334625⟩. ⟨hal-01828666⟩

A. Barbu *, C. Becquart, J. Bocquet, J. Dalla Torre, C. Domain. Comparison between three complementary approaches to simulate ‘ large ’ fluence irradiation: application to electron irradiation of thin foils. Philosophical Magazine, Taylor & Francis, 2006, 85 (4-7), pp.541 - 547. ⟨10.1080/14786430412331334616⟩. ⟨hal-01828662⟩

A. Legris *, C. Domain. Ab initio atomic-scale modelling of iodine effects on hcp zirconium. Philosophical Magazine, Taylor & Francis, 2006, 85 (4-7), pp.589 - 595. ⟨10.1080/02678370412331320099⟩. ⟨hal-01828669⟩

Pär Olsson, Janne Wallenius, Christophe Domain, Kai Nordlund, Lorenzo Malerba. Two-band modeling of α -prime phase formation in Fe-Cr. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2005, 72 (21), ⟨10.1103/PhysRevB.72.214119⟩. ⟨hal-01828421⟩

C. Becquart, C. Domain, L. Malerba, M. Hou. The influence of the internal displacement cascades structure on the growth of point defect clusters in radiation environment. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2005, 228 (1-4), pp.181 - 186. ⟨10.1016/j.nimb.2004.10.031⟩. ⟨hal-01828382⟩

C. Domain, C. Becquart. Diffusion of phosphorus in α − Fe : An ab initio study. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2005, 71 (21), ⟨10.1103/PhysRevB.71.214109⟩. ⟨hal-01828424⟩

Jean-Marc Raulot, Christophe Domain, Jean-François Guillemoles. Fe-doped CuInSe 2 : An ab initio study of magnetic defects in a photovoltaic material. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2005, 71 (3), ⟨10.1103/PhysRevB.71.035203⟩. ⟨hal-01828374⟩

Christophe Domain, Ghiath Monnet. Simulation of Screw Dislocation Motion in Iron by Molecular Dynamics Simulations. Physical Review Letters, American Physical Society, 2005, 95 (21), ⟨10.1103/PhysRevLett.95.215506⟩. ⟨hal-01828380⟩

E. Vincent, C. Becquart, C. Domain. Ab initio calculations of vacancy interactions with solute atoms in bcc Fe. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2005, 228 (1-4), pp.137 - 141. ⟨10.1016/j.nimb.2004.10.035⟩. ⟨hal-01828670⟩

J.M. Raulot, C. Domain, J.F. Guillemoles. Ab initio investigation of potential indium and gallium free chalcopyrite compounds for photovoltaic application. Journal of Physics and Chemistry of Solids, Elsevier, 2005, 66 (11), pp.2019 - 2023. ⟨10.1016/j.jpcs.2005.09.097⟩. ⟨hal-01828384⟩

Stéphanie Jumel, Jean-Claude Van Duysen, Jacky Ruste, Christophe Domain. Interactions between dislocations and irradiation-induced defects in light water reactor pressure vessel steels. Journal of Nuclear Materials, Elsevier, 2005, 346 (2-3), pp.79 - 97. ⟨10.1016/j.jnucmat.2005.04.065⟩. ⟨hal-01828697⟩

C. Domain, C.S. Becquart, L. Malerba. Simulation of radiation damage in Fe alloys: an object kinetic Monte Carlo approach. Journal of Nuclear Materials, Elsevier, 2004, 335 (1), pp.121 - 145. ⟨10.1016/j.jnucmat.2004.07.037⟩. ⟨hal-01828687⟩

C. Domain, C. Becquart, J. Foct. Ab initio study of foreign interstitial atom (C, N) interactions with intrinsic point defects in α -Fe. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2004, 69 (14), ⟨10.1103/PhysRevB.69.144112⟩. ⟨hal-01828685⟩

C. Domain, R Besson, A. Legris. Atomic-scale ab initio study of the Zr–H system: II. Interaction of H with plane defects and mechanical properties. Acta Materialia, Elsevier, 2004, 52 (6), pp.1495 - 1502. ⟨10.1016/j.actamat.2003.11.031⟩. ⟨hal-01828671⟩

C. Domain, S. Laribi, S. Taunier, J.F. Guillemoles. Ab initio calculation of intrinsic point defects in CuInSe2. Journal of Physics and Chemistry of Solids, Elsevier, 2003, 64 (9-10), pp.1657 - 1663. ⟨10.1016/S0022-3697(03)00208-7⟩. ⟨hal-01828696⟩

C. Domain, R. Besson, A. Legris. Atomic-scale Ab-initio study of the Zr-H system: I. Bulk properties. Acta Materialia, Elsevier, 2002, 50 (13), pp.3513 - 3526. ⟨10.1016/S1359-6454(02)00173-8⟩. ⟨hal-01828674⟩

A. Souidi, M. Hou, C. Becquart, C. Domain. Atomic displacement cascade distributions in iron. Journal of Nuclear Materials, Elsevier, 2001, 295 (2-3), pp.179 - 188. ⟨10.1016/S0022-3115(01)00556-6⟩. ⟨hal-01828681⟩

C. Domain, C. Becquart. Ab initio calculations of defects in Fe and dilute Fe-Cu alloys. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2001, 65 (2), ⟨10.1103/PhysRevB.65.024103⟩. ⟨hal-01828683⟩

C. Becquart, C. Domain, J.C. van Duysen, J.M. Raulot. The role of Cu in displacement cascades examined by molecular dynamics. Journal of Nuclear Materials, Elsevier, 2001, 294 (3), pp.274 - 287. ⟨10.1016/S0022-3115(01)00421-4⟩. ⟨hal-01828690⟩

C Becquart, C. Domain, A. Legris, J.C van Duysen. Influence of the interatomic potentials on molecular dynamics simulations of displacement cascades. Journal of Nuclear Materials, Elsevier, 2000, 280 (1), pp.73 - 85. ⟨10.1016/S0022-3115(00)00029-5⟩. ⟨hal-01828691⟩

C. Domain, A. Legris. Atomic Scale Simulation of the Effect of Hydrogen on Dislocations in Zr. MRS Proceedings, 2000, 653, ⟨10.1557/PROC-653-Z3.8⟩. ⟨hal-01828743⟩

C. Domain, C.S. Becquart, J.C. van Duysen. Kinetic Monte Carlo simulations of cascades in Fe alloys. MRS Proceedings, 2000, 650, ⟨10.1557/PROC-650-R3.25⟩. ⟨hal-01828740⟩

C. Becquart, C. Domain, A. Legris, J.C. Van Duysen. Molecular Dynamics simulations of displacement cascades: role of the interatomic potentials and of the potential hardening. MRS Proceedings, 2000, 650, ⟨10.1557/PROC-650-R3.24⟩. ⟨hal-01828744⟩

C. Domain, C.S. Becquart, J.C. Van Duysen. Kinetic Monte Carlo Simulations of Fecu Alloys. MRS Proceedings, 1998, 538, ⟨10.1557/PROC-538-217⟩. ⟨hal-01828738⟩

C. Domain, C.S. Becquart, J.C. van Duysen. Kinetic Monte Carlo Simulations of Fecu Alloys. MRS Proceedings, 1998, 540, ⟨10.1557/PROC-540-643⟩. ⟨hal-01828736⟩

C. Becquart, C. Domain, J. Ruste, y. Souffez, J. Turbatte, et al.. Computer simulations study of iron–copper alloy. Radiation Effects and Defects in Solids, Taylor & Francis, 1997, 141 (1-4), pp.325 - 336. ⟨10.1080/10420159708211579⟩. ⟨hal-01828708⟩

Christophe Domain, Howard Gutowitz. The topological skeleton of cellular automaton dynamics. Physica D: Nonlinear Phenomena, Elsevier, 1997, 103 (1-4), pp.155 - 168. ⟨10.1016/S0167-2789(96)00258-8⟩. ⟨hal-01828750⟩

Salim Ferhat, Christophe Domain, Julien Vidal, Didier Noël, Bernard Ratier, et al.. Générateur thermoélectrique flexible imprimé sur papier à base de matériaux organiques et hybrides. Science et Tecnologie des Systèmes Pi-Conjugués, Oct 2017, Limoges, France. ⟨hal-01773632⟩

Andrée de Backer, Daniel R. Mason, Christophe Domain, Duc Nguyen-Manh, Mihai-Cosmin Marinica, et al.. Hydrogen accumulation around dislocation loops and edge dislocations: from atomistic to mesoscopic scales in BCC tungsten. 16. International Conference on Plasma-Facing Materials and Components for Fusion Applications (PFMC-16), Forschungszentrum Jülich GmbH. DEU., May 2017, Neuss, Germany. ⟨10.1088/1402-4896/aa9400⟩. ⟨hal-02737835⟩

A. de Backer, G. Adjanor, C. Domain, L.M. Lescoat, S. Jublot-Leclerc, et al.. Modeling of helium bubble nucleation and growth in austenitic stainless steels using an Object Kinetic Monte Carlo method. 12th International Conference on Computer Simulation of Radiation Effects in Solids, Jun 2014, Alacant, Spain. pp.107-114, ⟨10.1016/j.nimb.2014.11.110⟩. ⟨in2p3-01165410⟩

Jonathan Emo, Cristelle Pareige, Sébastien Saillet, Christophe Domain, Philippe Pareige. Monte Carlo simulation of spinodal decomposition in a ternary alloy within a three-phases field: comparison to phase transformation of ferrite in duplex stainless steels. SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Jan 2013, Paris, France. ⟨10.1051/snamc/201401309⟩. ⟨hal-01828040⟩

J.B. Piochaud, C. Becquart, C. Domain, D. Caruge, C. Calvin, et al.. Ab initio and Atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys. SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Jan 2013, Paris, France. ⟨10.1051/snamc/201405107⟩. ⟨hal-01828045⟩

J. Boisse, C. Domain, C.S. Becquart, A. de Backer, M. Chiapetto, et al.. Atomic kinetic Monte Carlo modeling of multi-component Fe dilute alloys under irradiation. SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Jan 2013, Paris, France. pp.56 - 60, ⟨10.1051/snamc/201401311⟩. ⟨hal-01828037⟩

C. Domain. Outils de simulation à l'échelle atomique pour traiter la chimie et la plasticité. PlastOx 2007 - Mécanismes et Mécanique des Interactions Plasticité - Environnement, Jan 2007, Argelès-sur-Mer, France. ⟨10.1051/ptox/2009004⟩. ⟨hal-01828269⟩

Jean-Marc Raulot, Thierry Grosdidier, Christophe Domain, Jean-François Guillemoles. Role of magnetic defects in the Fe doped CuInSe2 compounds by ab initio calculations. International Congress in Materials Science and Engineering 2006, 2006, Algeria. ⟨hal-00168919⟩

H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, et al.. Theoretical first step towards an understanding of the uranyl ion sorption on the rutile $TiO_2$(110) face: A DFT periodic and cluster study. Migration, Sep 2005, Avignon, France. pp.601-607, ⟨10.1524/ract.2006.94.9-11.601⟩. ⟨in2p3-00145732⟩

N. Millard-Pinard, N. Bererd, Tomo Suzuki-Muresan, Abdesselam Abdelouas, Jérôme Roques, et al.. Behaviour of Carbon in Zircaloy and Zirconium in Solution. 2014 MRS Fall Meeting, Nov 2014, Boston, United States. ⟨in2p3-01158384⟩

Christophe Domain, Charlotte S Becquart, Andrée de Backer. Atomistic Modeling of Radiation Damage in Metallic Alloys. Handbook of Mechanics of Materials, 2018, ⟨10.1007/978-981-10-6855-3_21-1⟩. ⟨hal-01856256⟩

Charlotte Becquart, Christophe Domain, Fivel Marc, Michel Perez, Ludovic Thuinet. Notions fondamentales : outils de modélisation, de l'atome à l'échelle macrocopique. C. Blanc; I. Aubert. Couplage "mécanique - microstructure - corrosion"., 2018, 978-1-78405-488-5. ⟨hal-02063680⟩

Cristelle Pareige, Jonathan Emo, Sébastien Saillet, C Domain, Philippe Pareige. Nano-scale study of phase separation in ferrite of long term thermally aged Mo-beaaring duplex stainless steels - atom probe tomography and Monte Carlo Simulation. Proceeding Fontevraud 8, 2014, pp.O-T05-091. ⟨hal-02121924⟩