Marjorie Bertolus

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Documents
Affiliation actuelle
  • CEA Cadarache

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Publications

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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
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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 Angiolini et al.

EPJ N - Nuclear Sciences & Technologies, 2025, 11, pp.36. ⟨10.1051/epjn/2025029⟩

Article dans une revue hal-05178443v1
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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
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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. Lainet et al.

Nuclear Engineering and Technology, 2023, 55 (3), pp.884-894. ⟨10.1016/j.net.2022.10.038⟩

Article dans une revue cea-05191960v1
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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
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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 Nevo et al.

Nuclear Engineering and Technology, 2021, 53 (10), pp.3367-3378. ⟨10.1016/j.net.2021.04.010⟩

Article dans une revue cea-05193086v1
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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-During et al.

EPJ N - Nuclear Sciences & Technologies, 2020, 6, pp.32. ⟨10.1051/epjn/2019021⟩

Article dans une revue cea-02640809v1
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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
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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
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Determination of krypton diffusion coefficients in uranium dioxide using atomic scale calculations

Emerson Vathonne , David A. Andersson , Michel Freyss , Romain Perriot , Michael W. D. Cooper et al.

Inorganic Chemistry, 2016, 56 (1), pp.125-137. ⟨10.1021/acs.inorgchem.6b01560⟩

Article dans une revue cea-02063626v1
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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
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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
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Behavior of fission gases in nuclear fuel: XAS characterization of Kr in UO2

P.M. Martin , E. Vathonne , G. Carlot , R. Delorme , C. Sabathier et al.

Journal of Nuclear Materials, 2015, 466, pp.379-392. ⟨10.1016/j.jnucmat.2015.08.019⟩

Article dans une revue hal-02530523v1
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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 Maillard et al.

Journal of Nuclear Materials, 2015, 462, pp.475-495. ⟨10.1016/j.jnucmat.2015.02.026⟩

Article dans une revue cea-02066505v1
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Behavior of fission gases in nuclear fuel: XAS characterization of Kr in UO$_2$

P.M. Martin , E. Vathonne , G. Carlot , R. Delorme , C. Sabathier et al.

Journal of Nuclear Materials, 2015, 466, pp.379-392. ⟨10.1016/j.jnucmat.2015.08.019⟩

Article dans une revue cea-02066509v1
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Experimental evidence of Xe incorporation in Schottky defects in UO$_2$

René Bes , Philippe Martin , Emerson Vathonne , Rémy Delorme , Catherine Sabathier et al.

Applied Physics Letters, 2015, 106, pp.114102. ⟨10.1063/1.2644500UO2⟩

Article dans une revue cea-02066511v1
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Coupled experimental and DFT + $U$ investigation of positron lifetimes in UO$_2$

Julia Wiktor , Marie-France Barthe , Gérald Jomard , Marc Torrent , Michel Freyss et 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 Barthe et al.

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 89, pp.155203

Article dans une revue hal-01011912v1

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
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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
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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. Jomard et al.

Journal of Physics: Condensed Matter, 2013, 25 (33), pp.333201. ⟨10.1088/0953-8984/25/33/333201⟩

Article dans une revue cea-02066753v1
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Solution of trivalent cations into uranium dioxide

S.C. Middleburgh , D.C. Parfitt , R.W. Grimes , B. Dorado , M. Bertolus et 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
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First-principles calculations of uranium diffusion in uranium dioxide

Boris Dorado , David A Andersson , Christopher R Stanek , Marjorie Bertolus , Blas P Uberuaga et al.

Physical Review B, 2012, 86 (3), pp.035110. ⟨10.1103/PhysRevB.86.035110⟩

Article dans une revue cea-05504034v1

Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels

P. Garcia , G. Martin , C. Sabathier , G. Carlot , A. Michel et 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

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
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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
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First-principles calculation and experimental study of oxygen diffusion in uranium dioxide

Boris Dorado , Philippe Garcia , Gaëlle Carlot , C. Davoisne , M. Fraczkiewicz et al.

Physical Review B, 2011, 83, pp.035126. ⟨10.1103/PhysRevB.83.035126⟩

Article dans une revue hal-00639167v1
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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
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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
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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
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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
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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

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
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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

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
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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
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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
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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
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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
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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

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