Paul Fossati

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Publications

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Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia

Paul Fossati

Solid State Ionics, 2025, 420, pp.116781. ⟨10.1016/j.ssi.2024.116781⟩

Article dans une revue cea-04904973v1
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On the superionic transition in uranium dioxide : Insights from molecular dynamics and lattice dynamics simulations

Paul Fossati , Patrick A. Burr , Michael W. D. Cooper , Conor O. T. Galvin , Robin W. Grimes

Physical Review Materials, 2024, 8, pp.115404. ⟨10.1103/PhysRevMaterials.8.115404⟩

Article dans une revue cea-04926123v1
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Oxidation of Ni–30Cr Alloy at Low Temperature and Low Oxygen Partial Pressure: Experimental Methods to Improve Kinetics Constants Determination

S. Bosonnet , X. Huang , L. Bataillou , L. Martinelli , Paul C M Fossati et al.

High Temperature Corrosion of Materials, 2024, ⟨10.1007/s11085-024-10270-x⟩

Article dans une revue hal-04680433v1
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Experimental investigation and thermodynamic assessment of the Cr–Ti system

Agustin Flores , Sylvie Chatain , Paul Fossati , Frank Stein , Jean-Marc Joubert

Journal of Phase Equilibria and Diffusion, 2024, 45, pp.417-432. ⟨10.1007/s11669-024-01090-2⟩

Article dans une revue hal-04501183v1
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Growth mechanism of chromia scales on a model Ni-30Cr alloy at high temperatures

Xian Huang , Sophie Bosonnet , Paul C M Fossati , Yves Wouters , Jérôme Aléon et al.

Corrosion Science, 2024, 243, ⟨10.1016/j.corsci.2024.112585⟩

Article dans une revue hal-04889585v1
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Molecular dynamics simulation dataset for xSiO$_2$-yB$_2$O$_3$-(1-x-y)Na$_2$O glasses

Michel Mama Toulou , Paul C.M. Fossati , Cindy Lynn Rountree

Data in Brief, 2024, 58, pp.111218. ⟨10.1016/j.dib.2024.111218⟩

Article dans une revue hal-04869283v1
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Advanced Monte Carlo method for simulating glass alteration: Application to aluminoborosilicate glasses

Jean-Marc Delaye , Sumit Tiwari , Emeric Brun , Paul Fossati , Stephane Gin

Journal of the American Ceramic Society, 2024, pp.1-19. ⟨10.1111/jace.20167⟩

Article dans une revue cea-04738813v1

Thermodynamic and thermoelastic properties of hypostoichiometric MOX fuels with molecular dynamics simulations

G. Porto , J. Bouchet , D. Bathellier , J. Bodin , M. Canducci et al.

Journal of Nuclear Materials, 2024, 598, pp.155163. ⟨10.1016/j.jnucmat.2024.155163⟩

Article dans une revue hal-04695539v1
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Threshold displacement in the tungsten-carbon system

Matthew Jackson , Paul Fossati , Yan Than Ren , Robin W. Grimes

Philosophical Magazine, 2024, 104 (21), pp.959-976. ⟨10.1080/14786435.2024.2372826⟩

Article dans une revue cea-04904972v1
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Microstructural evolution of periclase under irradiation by molecular dynamics simulations

Alain Chartier , Paul Fossati , Laurent van Brutzel , Orest Dorosh , Jacek Jagielski

Journal of Applied Physics, 2023, 133, pp.215902. ⟨10.1063/5.0144673⟩

Article dans une revue cea-04603812v1

Systematic approach to thermophysical and mechanical properties of SiO₂–B₂O₃–Na₂O glasses using molecular dynamics simulations

Michel Mama Toulou , Paul C.M. Fossati , Cindy Lynn Rountree

Journal of Non-Crystalline Solids, 2023, 603, pp.122099. ⟨10.1016/j.jnoncrysol.2022.122099⟩

Article dans une revue hal-04085503v1

Investigation of the solid/liquid phase transitions in the U Pu O system

Pauline Fouquet-Métivier , Philippe Martin , Dario Manara , K. Dardenne , J. Rothe et al.

Calphad, 2023, 80, pp.102523

Article dans une revue cea-04358486v1
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Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O2 studied via simulated XRD patterns

Alain Chartier , Paul Fossati , Laurent van Brutzel

Journal of Nuclear Materials, 2022, 567, pp.153834. ⟨10.1016/j.jnucmat.2022.153834⟩

Article dans une revue cea-03714011v1
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Les échelles anticholinergiques : usage en psychiatrie et mise à jour de l’échelle d’imprégnation anticholinergique

H. Javelot , G. Meyer , G. Becker , G. Post , V. Runge et al.

L'Encéphale, 2022, 48 (3), pp.313-324. ⟨10.1016/j.encep.2021.09.004⟩

Article dans une revue hal-03514738v1
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Stress Corrosion Cracking in Amorphous Phase Separated Oxide Glasses: A Holistic Review of Their Structures, Physical, Mechanical and Fracture Properties

Weiying Feng , Daniel Bonamy , Fabrice Célarié , Paul C. M. Fossati , Stéphane Gossé et al.

Corrosion and Materials Degradation, 2021, 2 (3), pp.412. ⟨10.3390/cmd2030022⟩

Article dans une revue hal-03286909v1

Atomistic modeling approach to the thermodynamics of sodium silicate glasses

Paul C. M. Fossati , Thomas Mellan , Navaratnarajah Kuganathan , William E. Lee

Journal of the American Ceramic Society, 2021, 104 (3), pp.1331-1344. ⟨10.1111/jace.17549⟩

Article dans une revue hal-03551489v1
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Structural Aspects of the Superionic Transition in AX2 Compounds With the Fluorite Structure

Paul Fossati , Alain Chartier , Alexandre Boulle

Frontiers in Chemistry, 2021, 9, pp.723507. ⟨10.3389/fchem.2021.723507⟩

Article dans une revue hal-03385662v1

Using molecular dynamics to predict the solidus and liquidus of mixed oxides ( Th , U ) O 2 , ( Th , Pu ) O 2 and ( Pu , U ) O 2

Conor O. T. Galvin , Patrick A. Burr , Michael W. D. Cooper , Paul C. M. Fossati , Robin W. Grimes

Journal of Nuclear Materials, 2020, 534, pp.152127. ⟨10.1016/j.jnucmat.2020.152127⟩

Article dans une revue hal-03551478v1

Thermal footprint of a geological disposal facility containing EURO-GANEX wasteforms

Yun-Hao Hsieh , Michael J. D. Rushton , Paul C. M. Fossati , William E. Lee

Progress in Nuclear Energy, 2020, 118, pp.103065. ⟨10.1016/j.pnucene.2019.103065⟩

Article dans une revue hal-03551389v1

Dinitrogen activation by zirconium dimer loaded C 60

Navaratnarajah Kuganathan , Paul C. M. Fossati , Evangelos Gkanas , Alexander Chroneos

AIP Advances, 2019, 9 (5), pp.055331. ⟨10.1063/1.5106430⟩

Article dans une revue hal-03551374v1
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Visualization of ultrafast melting initiated from radiation-driven defects in solids

Mianzhen Mo , Samuel T. Murphy , Zhijiang Chen , Paul C. M. Fossati , Renkai Li et al.

Science Advances , 2019, 5 (5), ⟨10.1126/sciadv.aaw0392⟩

Article dans une revue hal-03551365v1

Atomic-scale description of interfaces in rutile/sodium silicate glass–crystal composites

Paul C. M. Fossati , Michael J. D. Rushton , William E. Lee

Physical Chemistry Chemical Physics, 2018, 20 (26), pp.17624-17636. ⟨10.1039/C8CP00675J⟩

Article dans une revue hal-03551328v1

Density functional theory study of the magnetic moment of solute Mn in bcc Fe

Daniel J. M. King , Simon C. Middleburgh , Patrick A. Burr , T. Whiting , Paul C. M. Fossati et al.

Physical Review B, 2018, 98 (2), pp.024418. ⟨10.1103/PhysRevB.98.024418⟩

Article dans une revue hal-03551347v1

Degradation of partially immersed glass: A new perspective

Rama Krishna Chinnam , Paul C. M. Fossati , William E. Lee

Journal of Nuclear Materials, 2018, 503, pp.56-65. ⟨10.1016/j.jnucmat.2018.02.040⟩

Article dans une revue hal-03550947v1

Cation ordering and oxygen transport behaviour in Sr 1−3x/2 La x TiO 3 perovskites

Paul C. M. Fossati , Robin W. Grimes

Journal of Materials Chemistry A, 2017, 5 (11), pp.5321-5331. ⟨10.1039/C6TA10274C⟩

Article dans une revue hal-03551248v1

Simulations of threshold displacement in beryllium

Matthew Jackson , Paul C. M. Fossati , Robin Grimes

Journal of Applied Physics, 2016, 120 (4), pp.045903. ⟨10.1063/1.4958974⟩

Article dans une revue hal-03551215v1

Pipe and grain boundary diffusion of He in UO 2

Conor O. T. Galvin , Michael W. D. Cooper , Paul C. M. Fossati , Christopher R. Stanek , Robin W. Grimes et al.

Journal of Physics: Condensed Matter, 2016, 28 (40), pp.405002. ⟨10.1088/0953-8984/28/40/405002⟩

Article dans une revue hal-03551231v1

Empirical potential simulations of interstitial dislocation loops in uranium dioxide

Arno Le Prioux , Paul Fossati , Serge Maillard , Thomas Jourdan , Philippe Maugis

Journal of Nuclear Materials, 2016, 479, pp.576-584. ⟨10.1016/j.jnucmat.2016.07.046⟩

Article dans une revue hal-01435100v1
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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

Xe diffusion and bubble nucleation around edge dislocations in UO2

Samuel T. Murphy , Paul C. M. Fossati , Robin W. Grimes

Journal of Nuclear Materials, 2015, 466, pp.634-637. ⟨10.1016/j.jnucmat.2015.09.007⟩

Article dans une revue hal-03550944v1

Prediction and characterisation of radiation damage in fluorapatite

Eleanor E. Jay , Paul C. M. Fossati , Michael J. D. Rushton , Robin W. Grimes

Journal of Materials Chemistry A, 2014, 3 (3), pp.1164-1173. ⟨10.1039/c4ta01707b⟩

Article dans une revue hal-03550951v1

Thermophysical and anion diffusion properties of (U x ,Th 1− x )O 2

Michael W. D. Cooper , Samuel T. Murphy , Paul C. M. Fossati , Michael J. D. Rushton , Robin W. Grimes

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014, 470 (2171), pp.20140427. ⟨10.1098/rspa.2014.0427⟩

Article dans une revue hal-03550940v1

Molecular dynamics simulation of dislocations in uranium dioxide

Paul Fossati , Laurent van Brutzel , Benoit Devincre

Journal of Nuclear Materials, 2013, 443 (1-3), pp.359 - 365. ⟨10.1016/j.jnucmat.2013.07.059⟩

Article dans une revue istex hal-01735989v1

Simulation of uranium dioxide polymorphs and their phase transitions

Paul C. M. Fossati , Laurent van Brutzel , Alain Chartier , Jean-Paul Crocombette

Physical Review B, 2013, 88 (21), pp.214112. ⟨10.1103/PhysRevB.88.214112⟩

Article dans une revue hal-03550946v1