Marjorie Bertolus

Publications

Article dans une revue (44)

Systematic study of the structural, energetic and elastic properties of U$_{1−y}$Am$_y$O$_{2−x}$ compounds using empirical interatomic potentials Baptiste Labonne,Christine Guéneau,Marjorie Bertolus Physical Chemistry Chemical Physics, 2025, 27 (8), pp.4152-4171. ⟨10.1039/d4cp03797a⟩ Article dans une revue cea-05191957v1
Coordination of the European Research Community on Nuclear Materials for Energy Innovation: the research agenda of the CONNECT-NM co-funded European partnership Lorenzo Malerba,Maria Luisa Férnandez Vanoni,Michał Pecelerowicz,Marialuisa Gentile,Massimo Angioliniet al. EPJ N - Nuclear Sciences & Technologies, 2025, 11, pp.36. ⟨10.1051/epjn/2025029⟩ Article dans une revue hal-05178443v1
Development of an interatomic potential for mixed uranium-americium oxides and application to the determination of the structural and thermodynamic properties of (U,Am)O2 with americium contents below 50% Baptiste Labonne,Simon Orlat,Marjorie Bertolus Journal of Nuclear Materials, 2023, 579, pp.154390. ⟨10.1016/j.jnucmat.2023.154390⟩ Article dans une revue cea-05191958v1
Assessment of INSPYRE-extended fuel performance codes against the SUPERFACT-1 fast reactor irradiation experiment L. Luzzi,T. Barani,B. Boer,A. del Nevo,M. Lainetet al. Nuclear Engineering and Technology, 2023, 55 (3), pp.884-894. ⟨10.1016/j.net.2022.10.038⟩ Article dans une revue cea-05191960v1
Towards a single European strategic research and innovation agenda on materials for all reactor generations through dedicated projects Lorenzo Malerba,Pietro Agostini,Massimo Angiolini,Marjorie Bertolus EPJ N - Nuclear Sciences & Technologies, 2022, 8, pp.36. ⟨10.1051/epjn/2022042⟩ Article dans une revue hal-03899616v1
Assessment of three European fuel performance codes against the SUPERFACT-1 fast reactor irradiation experiment L. Luzzi,T. Barani,B. Boer,L. Cognini,A. del Nevoet al. Nuclear Engineering and Technology, 2021, 53 (10), pp.3367-3378. ⟨10.1016/j.net.2021.04.010⟩ Article dans une revue cea-05193086v1
Advances on GenIV structural and fuel materials and cross-cutting activities between fission and fusion Lorenzo Malerba,Pietro Agostini,M. Bertolus,Fabienne Delage,Annelise Gallais-Duringet al. EPJ N - Nuclear Sciences & Technologies, 2020, 6, pp.32. ⟨10.1051/epjn/2019021⟩ Article dans une revue cea-02640809v1
Electronic structure investigation of the bulk properties of uranium–plutonium mixed oxides (U, Pu)O 2 Ibrahim Cheik Njifon,M. Bertolus,Roland Hayn,Michel Freyss Inorganic Chemistry, 2018, 57 (17), pp.10974-10983. ⟨10.1021/acs.inorgchem.8b01561⟩ Article dans une revue cea-02063607v1
First-principles calculations of momentum distributions of annihilating electron-positron pairs in defects in UO$_2$ Julia Wiktor,Gérald Jomard,Marc Torrent,M. Bertolus Journal of Physics: Condensed Matter, 2017, 29 (3), pp.035503. ⟨10.1088/1361-648X/29/3/035503⟩ Article dans une revue cea-02389430v1
Atomic scale mobility of the volatile fission products Xe, Kr and I in cubic SiC M. W. D. Cooper,S. Kelly,M. Bertolus Physical Chemistry Chemical Physics, 2016, 18 (25), pp.16902-16911. ⟨10.1039/c6cp01567k⟩ Article dans une revue cea-02382416v1
Determination of krypton diffusion coefficients in uranium dioxide using atomic scale calculations Emerson Vathonne,David A. Andersson,Michel Freyss,Romain Perriot,Michael W. D. Cooperet al. Inorganic Chemistry, 2016, 56 (1), pp.125-137. ⟨10.1021/acs.inorgchem.6b01560⟩ Article dans une revue cea-02063626v1
Fully self-consistent calculations of momentum distributions of annihilating electron-positron pairs in SiC Julia Wiktor,Gérald Jomard,Marc Torrent,Marie-France Barthe,M. Bertolus Physical Review B, 2016, 93 (19), ⟨10.1103/PhysRevB.93.195207⟩ Article dans une revue hal-01898801v1
Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation M. Bertolus,Michel Freyss,Boris Dorado,Kiet Hoang,Serge Maillardet al. Journal of Nuclear Materials, 2015, 462, pp.475-495. ⟨10.1016/j.jnucmat.2015.02.026⟩ Article dans une revue cea-02066505v1
Behavior of fission gases in nuclear fuel: XAS characterization of Kr in UO2 P.M. Martin,E. Vathonne,G. Carlot,R. Delorme,C. Sabathieret al. Journal of Nuclear Materials, 2015, 466, pp.379-392. ⟨10.1016/j.jnucmat.2015.08.019⟩ Article dans une revue hal-02530523v1
Behavior of fission gases in nuclear fuel: XAS characterization of Kr in UO$_2$ P.M. Martin,E. Vathonne,G. Carlot,R. Delorme,C. Sabathieret al. Journal of Nuclear Materials, 2015, 466, pp.379-392. ⟨10.1016/j.jnucmat.2015.08.019⟩ Article dans une revue cea-02066509v1
Experimental evidence of Xe incorporation in Schottky defects in UO$_2$ René Bes,Philippe Martin,Emerson Vathonne,Rémy Delorme,Catherine Sabathieret al. Applied Physics Letters, 2015, 106, pp.114102. ⟨10.1063/1.2644500UO2⟩ Article dans une revue cea-02066511v1
Coupled experimental and DFT + $U$ investigation of positron lifetimes in UO$_2$ Julia Wiktor,Marie-France Barthe,Gérald Jomard,Marc Torrent,Michel Freysset al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 90, pp.184101. ⟨10.1103/PhysRevB.90.184101⟩ Article dans une revue cea-02066518v1
Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations Julia Wiktor,Xavier Kerbiriou,G. Jomard,Stéphane Esnouf,Marie-France Bartheet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 89, pp.155203 Article dans une revue hal-01011912v1
Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect J. Wiktor,G. Jomard,M. Bertolus Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2014, 327, pp.63-67. ⟨10.1016/j.nimb.2013.09.050⟩ Article dans une revue cea-05504049v1
DFT + U investigation of charged point defects and clusters in UO2 (erratum) Emerson Vathonne,Julia Wiktor,Michel Freyss,Gérald Jomard,M. Bertolus Journal of Physics: Condensed Matter, 2014, 26, ⟨10.1088/0953-8984/26/34/349601⟩ Article dans une revue cea-02066524v1
Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC Julia Wiktor,Gérald Jomard,Marc Torrent,Marjorie Bertolus Physical Review B, 2013, 87, ⟨10.1103/physrevb.87.235207⟩ Article dans une revue cea-05504040v1
Molecular dynamics simulation of the initial stages of He bubbles formation in silicon L Pizzagalli,M L David,M. Bertolus Modelling and Simulation in Materials Science and Engineering, 2013, 21 (6), pp.065002. ⟨10.1088/0965-0393/21/6/065002⟩ Article dans une revue cea-05504044v1
Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima B. Dorado,M. Freyss,B. Amadon,M. Bertolus,G. Jomardet al. Journal of Physics: Condensed Matter, 2013, 25 (33), pp.333201. ⟨10.1088/0953-8984/25/33/333201⟩ Article dans une revue cea-02066753v1
Solution of trivalent cations into uranium dioxide S.C. Middleburgh,D.C. Parfitt,R.W. Grimes,B. Dorado,M. Bertoluset al. Journal of Nuclear Materials, 2012, 420 (1-3), pp.258-261. ⟨10.1016/j.jnucmat.2011.10.006⟩ Article dans une revue cea-05504024v1
First-principles calculations of uranium diffusion in uranium dioxide Boris Dorado,David A Andersson,Christopher R Stanek,Marjorie Bertolus,Blas P Uberuagaet al. Physical Review B, 2012, 86 (3), pp.035110. ⟨10.1103/PhysRevB.86.035110⟩ Article dans une revue cea-05504034v1
Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe M. Bertolus,M. Major,V. Brenner Physical Chemistry Chemical Physics, 2011, 14 (2), pp.553-561. ⟨10.1039/C1CP22324K⟩ Article dans une revue hal-00679787v1
Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels P. Garcia,G. Martin,C. Sabathier,G. Carlot,A. Michelet al. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2011, 277, pp.98-108. ⟨10.1016/j.nimb.2011.12.031⟩ Article dans une revue istex in2p3-00658341v1
Basic research in support of innovative fuels design for the GEn IV systems: The F-BRIDGE project Carole Valot,Marjorie Bertolus,Rudy Konings,Joe Somers,Sander de Groot Nuclear Engineering and Design, 2011, 241 (9), pp.3521-3529. ⟨10.1016/j.nucengdes.2011.08.021⟩ Article dans une revue cea-05520463v1
Basic research in support of innovative fuels design for the GEn IV systems: The F-BRIDGE project C. Valot,M. Bertolus,R. Konings,J. Somers,S. Degroote Nuclear Engineering and Design, 2011, 241 (9), pp.3521-3529. ⟨10.1016/j.nucengdes.2011.08.021⟩ Article dans une revue hal-02863764v1
First-principles calculation and experimental study of oxygen diffusion in uranium dioxide Boris Dorado,Philippe Garcia,Gaëlle Carlot,C. Davoisne,M. Fraczkiewiczet al. Physical Review B, 2011, 83, pp.035126. ⟨10.1103/PhysRevB.83.035126⟩ Article dans une revue hal-00639167v1
Comment on “Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations” Boris Dorado,Bernard Amadon,Gérald Jomard,Michel Freyss,Marjorie Bertolus Physical Review B, 2011, 84 (9), pp.096101. ⟨10.1103/PhysRevB.84.096101⟩ Article dans une revue hal-05504002v1
Stability of oxygen point defects in UO 2 by first-principles DFT + U calculations: Occupation matrix control and Jahn-Teller distortion Boris Dorado,Gérald Jomard,Michel Freyss,Marjorie Bertolus Physical Review B, 2010, 82 (3), pp.035114. ⟨10.1103/PhysRevB.82.035114⟩ Article dans une revue cea-05503965v1
An environment-dependent interatomic potential for silicon carbide: calculation of bulk properties, high-pressure phases, point and extended defects, and amorphous structures G Lucas,M. Bertolus,L Pizzagalli Journal of Physics: Condensed Matter, 2010, 22 (3), pp.035802. ⟨10.1088/0953-8984/22/3/035802⟩ Article dans une revue cea-05503953v1
DFT + U calculations of the ground state and metastable states of uranium dioxide Boris Dorado,Bernard Amadon,Michel Freyss,Marjorie Bertolus Physical Review B, 2009, 79 (23), pp.235125. ⟨10.1103/PhysRevB.79.235125⟩ Article dans une revue cea-05503934v1
Mechanisms of amorphization-induced swelling in silicon carbide: the molecular dynamics answer M. Bertolus,F. Ribeiro,M. Defranceschi The European Physical Journal B: Condensed Matter and Complex Systems, 2008, 60 (4), pp.423-433. ⟨10.1140/epjb/e2008-00008-2⟩ Article dans une revue cea-05503930v1
Toward the comparison of rare earth element and actinide behavior in materials: a computational study of Ce- and U-bearing britholites Marjorie Bertolus,Mireille Defranceschi Journal of Physical Chemistry B, 2006, 110 (39), pp.19226-19232. ⟨10.1021/jp0629083⟩ Article dans une revue hal-05503903v1
Molecular Dynamics as a Tool to Interpret Macroscopic Amorphization-Induced Swelling in Silicon Carbide F. Ribeiro,E. Castelier,M. Bertolus,. Defranceschi M The European Physical Journal B: Condensed Matter and Complex Systems, 2006, 52, ⟨10.1140/epjb/e2006-00289-3⟩ Article dans une revue istex cea-02356027v1
Optimizing the formula of rare earth‐bearing materials: A computational chemistry investigation Marjorie Bertolus,Mireille Defranceschi International Journal of Quantum Chemistry, 2006, 107 (3), pp.712-721. ⟨10.1002/qua.21133⟩ Article dans une revue cea-05503920v1
Investigating bonding in small silicon–carbon clusters: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics M. Bertolus,Fabio Finocchi,Ph. Millié The Journal of Chemical Physics, 2004, 120 (9), pp.4333. ⟨10.1063/1.1636717⟩ Article dans une revue hal-00005031v1
Modeling SiC swelling under irradiation: Influence of amorphization Antonino Romano,Marjorie Bertolus,Mireille Defranceschi,Sidney Yip Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2003, 202, pp.100-106. ⟨10.1016/S0168-583X(02)01840-2⟩ Article dans une revue cea-05503885v2
Are lithium hydride clusters purely ionic ? Study using model potentials and density-functional theory M. Bertolus,V. Brenner,P. Millie The Journal of Chemical Physics, 2001, 115, pp.4070-4079. ⟨10.1063/1.1389474⟩ Article dans une revue hal-00136546v1
Influence of covalence and anion symmetry on the structure of small metal hydroxide clusters: Sodium versus silver hydroxide M. Bertolus,V. Brenner,P. Millié The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2000, 11 (3), pp.387-394. ⟨10.1007/s100530070067⟩ Article dans une revue hal-05192953v1
Can we rationalize the structure of small silicon-carbon clusters? M. Bertolus,V. Brenner,Philippe Millié The European Physical Journal D : Atomic, molecular, optical and plasma physics, 1998, 1 (2), pp.197-205. ⟨10.1007/s100530050081⟩ Article dans une revue hal-05192943v1
Monte Carlo growth method: application to molecular clusters Marjorie Bertolus,Valérie Brenner,Philippe Millié,Jean-Bernard Maillet Zeitschrift für Physik. D, Atoms, molecules and clusters, 1997, 39 (3), pp.239-250. ⟨10.1007/s004600050133⟩ Article dans une revue cea-05185392v1

Autre publication scientifique (1)

The Joint Programme on Nuclear Materials of the European Energy Research Alliance (EERA-JPNM) – Coordinating GenIV reactor materials research for a low-carbon Europe Lorenzo Malerba,Massimo Angiolini,M. Bertolus,Angelika Bohnstedt,Jana Kalivodovaet al. SMINS 4 NEA workshop, 2016 Autre publication scientifique hal-02121889v1

Thèse (1)

Etude de petits agrégats mixtes par la méthode de la fonctionnelle de la densité et par des potentiels modèles. M. Bertolus Physique Nucléaire Théorique [nucl-th]. Université PARIS XI, 1998. Français. ⟨NNT : ⟩ Thèse tel-02445636v1

HDR (1)

Modélisation à l'échelle atomique de matériaux nucléaires du cycle du combustible M. Bertolus Science des matériaux [cond-mat.mtrl-sci]. Université de la Méditerranée - Aix-Marseille II, 2011 HDR tel-00665253v1