JEAN-PAUL CROCOMBETTE CEA, Saclay, DEN/DMN/SRMP Direction de l'Energie Nucléaire Département des Matériaux Nucléaires Service de Recherches en Métallurgie Physique
born June 1, 1968 Tél. : 33 1 69 08 95 85 fax : 33 1 69 08 68 67 email :
[email protected]
EDUCATION 1992: DEA de Physique des Solides (Paris) 1991: Ecole polytechnique (majeures sciences de matériaux et physique)
RESEARCH EXPERIENCE 1996-present : Researcher in CEA Saclay, SRMP (Physical Metallurgy Laboratory) 1992-1995 : PhD. Student in CEA Saclay, SRSIM (Surface and Irradiation Laboratory)
RESEARCH SUPERVISING 01-04 : PhD of Layla Martin-Samos (Université Cergy-Pontoise) : ab-initio study of self defects and diffusion mechanisms in a silica glass (supervising shared with Yves Limoge) 2004: Post-graduate intership of Karim Hamraoui : "Molecular dynamics study of pyrochlores under irradiation " 2004: Post-graduate intership of Nguyen Quoc Hoang "Numerical study of silicon carbide thermal conductivity " 99-01 : Post-doc. of Laurent Veiller, "Modeling of displacement cascades in zirconolite " 1998 : Under-graduate internship of Bertrand Reyss: "Point defects in zircon studied by empirical potentials "
OTHER SCIENTIFIC ACTIVITIES 2002 : Co-chairman of a workshop on "irradiation in insulators" in JMC8 (8th biannual meeting of the Condensed Matter section of the French Physical Society) 2000: Local organizing committee of DIMAT2000 (DIffusion in MATerials, Paris, July 2000), in charge of the proceedings Referee for Physical Review B and Physical Review Letters Developer of the NDM code (Molecular dynamics with empirical potential)
PUBLICATIONS journal articles P22/ XAFS and molecular dynamics study of the structural environment around actinides and network formers in natural minerals analogues of ceramics for nuclear waste storage M. Harfouche M., F. Farges , J.-P. Crocombette J.-P. et A. M.Flank Physica Scripta (2005, in press). P21/Molecular dynamic simulation of disorder induced amorphization in pyrochlore A. Chartier, C. Meis, J.-P. Crocombette, W.J. Weber et L.R. Corrales Phys. Rev. Lett. 94, 025505 (2005) P20/Neutral self-defects in a silica model: a first-principles study L. Martin-Samos, Y Limoge, J. P. Crocombette, G. Roma, N. Richard, E. Anglada et E. Artacho Phys. Rev. B 71, 014116 (2005) P19/Origin of the oxygen neutral self-defects formation energy distribution in a silica glass L. Martin-Samos , Y. Limoge , N. Richard , J.P. Crocombette , G. Roma , E. Anglada et E. Artacho Europhysics Letters 66, 680 (2004) P18/Molecular modelling of transmutation fuels and targets T. Petit, M. Freyss, P. Garcia, P. Martin, M. Ripert, J.P. Crocombette, F. Jollet, F. Journal of nuclear materials 320, 1-2 , 133-137 (2003) P17/Comment on ‘Large swelling and percolation in irradiated zircon’ René Corrales,William J Weber, Alain Chartier, Constantin Meis et Jean-Paul Crocombette Journal of Physics : Condensed Matter 15, 6447–6456 (2003) P16/Atomistic modeling of displacement cascades in La2Zr2O7 pyrochlore Alain Chartier, Constantin Meis, Jean-Paul Crocombette, L. René Corrales et William J. Weber Physical Review B 67, 174102 (2003) P15/Molecular Dynamics Simulation of the α-recoil Nucleus Displacement Cascade in Zirconolite L. Veiller, JP. Crocombette et D. Ghaleb Journal of nuclear materials 306, 1, 61-72 (2002) P14/Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide J. P. Crocombette Journal of Nuclear Materials 305, 29 (2002) P13/Oxygen and vacancies in silver: A density-functional study in the local density and generalized gradient approximations Jean-Paul Crocombette, Henri de Monestrol et F. Willaime Physycal Review B 66, 024114 (2002)
P12/Study of self-limiting oxydation of silicon nanoclusters by atomistic simulations J. Dalla Torre, J. L. Bocquet, Y Limoge, J.-P. Crocombette, E. Adam, G. Martin, T. Baron, P. Rivallin et P. Mur Journal of Applied Physics 92, 1084 (2002) P11/Plane wave pseudopotential study of point defects in uranium dioxide J.P. Crocombette, F. Jollet, L. Thien Nga et T. Petit Physical Review B 64, 104107 (2001) P10/Molecular dynamics modeling of irradiation damage in pure and uranium doped zircon J.P. Crocombette, D. Ghaleb Journal of Nuclear Materials 295, 167 (2001) P9/Bonding and XPS chemical shifts in ZrSiO4,vs. SiO2 and ZrO2: Charge transfer and electrostatic effects M. J. Guittet, J.P. Crocombette, M. Gautier-Soyer Physical Review B 63, 125117 (2001) P8/Theoretical study of point defects in crystalline zircon J. P. Crocombette Physics and Chemistry of Minerals 27, 138-143 (1999) P7/Modeling the structure of zircon (ZrSiO4): empirical potentials, ab initio electronic structure J.P. Crocombette et D. Ghaleb Journal of Nuclear Materials 257, 282-286 (1998) Publications related to my PhD P6/Influence of the band shapes in the Anderson impurity model F. Jollet, V. Ortiz et J.P. Crocombette Journal of Electron Spectroscopy and Related Phenomena 86, 83 (1997) P5/Covalency effect on cation 2p X-ray absorption spectroscopy in 3d transition-metal oxides J.P. Crocombette et F. Jollet Journal of Physics: Condensed Matter 8, 5253 (1996) P4/The importance of the magnetic dipole term in magneto-circular X-ray absorption dichroism for 3d transition metal compounds J.P. Crocombette, B.T. Thole et F. Jollet Journal of Physics: Condensed Matter 8, 4095 (1996) P3/X-ray-absorption spectroscopy at the Fe L2,3 threshold in iron oxides J.P. Crocombette, M. Pollak, F. Jollet, N. Thromat et M. Gautier-Soyer Physical Review B 52, 3143 (1995)
P2/Ti 2p X-ray absorption in titanium dioxides (TiO2): the influence of the cation site environment J.P. Crocombette et F. Jollet Journal of Physics: Condensed Matter 6, 10811(1994) P1/Site selectivity in ZrO2-doped Y2O3 evidenced by x-ray absorption spectra calculations J.P. Crocombette et F. Jollet Journal of Physics: Condensed Matter 6, 8341 (1994) Congress proceedings PC 6 : Défauts induits sous irradiation dans les oxydes nucléaires T. Petit, G. Jomard, F. Jollet et J.P. Crocombette Colloque "Simulation à l'échelle atomique : de la théorie aux applications industrielles" organisé par la SF2M, Septembre 2001, Autrans, France. PC 5 : Molecular dynamics simulation of the α-recoil nucleus displacement cascade in zirconolite L. Veiller, J.P. Crocombette, C. Meis et D. Ghaleb Proceedings of ICEM'01 "Eighth International Conference on Radioactive Waste Management and Environmental Remediation", Bruges, Belgique, septembre 2001. Publié par American Society of Mechanical Engineers (ASME). PC 4 : Vers la modélisation de cascades de déplacements dans la zirconolite : détermination de potentiels empiriques L. Veiller, J.P. Crocombette, C. Meis et D. Ghaleb Journal de Physique IV 11, 251-258 (2001) PC3 : Molecular dynamics simulation of displacement cascades in zircon (ZrSiO4) J.P. Crocombette et D. Ghaleb Scientific Basis for Nuclear Waste Management XXI. Symposium. Mater. Res. Soc, Warrendale, PA, USA; , 101, (1998). PC2 : Molecular dynamics simulation of recoil nucleus displacement cascades in zircon J.P. Crocombette et D. Ghaleb Microstructural processes in irradiated materials Mater. Res. Soc Symposium.,1998 PC1 : Characterization of iron oxides by XAS at the Fe L2,3 and O K edges S. Gota, F. Jollet, J.P. Crocombette, Z.Y. Wu, M. Pollak, N. Thromat, M. Gautier-Soyer et C.R. Natoli Journal de Physique IV (Colloques) 7, 507 (1997) Other publications 2003 : Rédaction du chapitre "Cascade Modelling" pour un livre titré "Modelling of Materials", édité par Pr. Sidney Yip (MIT) (sous presse)
SEMINAR AND CONGRESS Seminars: Seminar in Laboratoire des Géomatériaux (Université de Marne la Vallée) : February 2005 "Simulation par dynamique moléculaire des dégâts d’irradiation dans les minéraux" General presentations made during my sabbatical at MIT (January-July 2003) 2 in Sidney Yip's group (MIT/Nuclear Engineering Dept.) 1 in Nicola Marzari's group (MIT/Dept. of Materials Science and Engineering) 1 in Efthimios Kaxiras's group (Harvard Condensed Matter Theory Group) Seminar in Institut de Physique Nucléaire de Lyon (September 99) "Etude théorique des défauts dans un oxyde d'intérêt nucléaire : le zircon (ZrSiO4)'" Teaching seminars in workshops May 2001 : GDR NOMADE (Nouveaux Matériaux pour les Déchets, Colleville sur Mer), talk on "Simulatins irradiations " October 2000 : SEMAT (Structure Electronique des Matériaux, Autrans) "Vanderbilt's ultrasoft pseudopotentials " Workshops and congress July 2002 : CIMTEC (Computational Modeling and Simulation of Materials, Florence), talk on "Insertion of oxygen in silver: an ab initio study" June 2002, COSIRES (Computer Simulation of Radiation Effects in Solids, Dresde), talk on "Molecular Dynamics Simulation of Displacement cascades in parent structures compounds : UO2, La2Zr2O7 and CaZrTi2O7" May 2002 GDR-DFT (Density Functional Theory, Dinard), talk on "Lacunes et atomes d’oxygène dans l’argent : étude en LDA et GGA" June 2000 Colloque de Métallurgie de l'INSTN (Matériaux pour le nucléaire : les enjeux des prochaines décennies, Saclay) talk on "Modélisation des défauts dans le zircon" May 1998 SEMAT (Structure Electronique dans les MATériaux, Lille) talk on "Etats de charges des lacunes d'oxygène dans le zircon" December 1998 MRS (Materials Research Society, Boston), symposium : Microstructural Processes in Irradiated Materials, Boston, talk on "Molecular dynamics simulation of recoil nucleus displacement cascade in zircon" May 1997 Zircon meeting (Cambridge, UK) talk on "Molecular dynamics simulation of displacement cascades in zircon (ZrSiO4)" September 1997 MRS (Davos), symposium Nuclear Waste Management, poster on "Molecular dynamics simulation of displacement cascades in zircon (ZrSiO4)"
Congress communications by students Layla Martin-Samos (PhD 2001-2004) Journees simulation numerique (Paris, May 2003) : oral presentation Computational Material Science (Cagliari, September 2003) : oral talk DIMAT 2004 (Krakow, July 2004): oral talk with article in the proceedings (in press) GDR-DFT (Lalonde, May 2004) : poster Progress in ab-initio computational material science (Gif/Yvette, January 2004) : poster Laurent Veiller (post-doc 1999-2001) Coll. Métall. de l'INSTN (June 2000) : poster with article in the proceedings (PC4) GDR NOMADE (Saclay, November 2000): poster GDR NOMADE (Colleville sur mer, may 2001) : oral talk GDR NOMADE, journées "modélisation atomistique" (Saclay, June 2001) : oral presentation Coll. SF2M (Autrans, September 2001) : poster ICEM'01 (Bruges, September 2001) : oral talk with article in the proceedings (in press) (PC5)
