Nathalie Dupin. Calcul thermodynamique. Research Expertise. Professionnal experience. Education. Participation to institutional projects
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1 Nathalie Dupin Calcul thermodynamique 3 rue de l avenir Orcet France nathdupin@wanadoo.fr nathdupin.free.fr Research Expertise Expert in the thermodynamic description of multicomponent systems within the Calphad approach, setting up thermodynamic databases to develop new alloys, to model chemical interactions or to better control elaboration processes of many different materials such as metallic materials (superalloys, zircaloy,... ), nuclear fuels, refractory matrix. Advanced expertise in modeling chemical ordering recognised worldwide. Professionnal experience Self employed, Calcul Thermodynamique SIRET , Orcet. Constitution of multicomponent databases.teaching thermodynamic calculations Post-doc, LTPCM today SIMAP, Grenoble, in collaboration with I. Ansara. Constitution of thermodynamic databases for zirconium and nickel based alloys Post-doc, ENSMP (MAT ParisTech, Evry, in collaboration with Y. Bienvenu. Thermodynamic study of the reaction of concrete with molten core (nuclear safety). Education 1995 Ph. D. in Materials science and engineering, INP Grenoble, Contribution to the thermodynamic assessment of Ni based multiconstituent alloys, under I. Ansara direction DEA in Chemistry, Blaise Pascal University, Clermont-Ferrand, Work experience on the solidification of superalloys, at Aubert et Duval Les Ancizes Chemical engineer, ENS Chimie Clermont-Ferrand, Inorganic Materials option. Participation to institutional projects ARMIDE, ANR, Alliages de Rhénium : Modélisation, Intermétalliques et Diagrammes de phases F-BRIDGE, EC - FP7, Basic Research for Innovative Fuels Design for GEN IV systems THALU, COST 535, THermodynamics of ALloyed Aluminides. Invited lectures TMS Annual Meeting: Hume-Rothery Award Symposium: Multicomponent Alloy Metallurgy, the Bridge from Materials Science to Materials Engineering, Orlando, FL, March 16-19, 2015, Constitution of Calphad multicomponent databases 1/5
2 Modelling and Simulation of superalloys internatiobal workshop, Bochum, Germany, September 15-17, 2014, Thermodynamic modelling of the γ/γ phases in the Calphad approach Eramet research center, Trappes, France, May 16, 2013, Getting into computational thermodynamics NIST Calphad Pro data workshop, Gaithersburg, MD, April 29-30, 2014, Documenting thermodynamic databases North Western University, Department of Materials Science and Engineering, Evanston, IL, October 12, Calphad at work on ordering KTH Hero-m, Stockholm, Sweden, August 27, 2012, Modeling the sigma phase in the ternary system Mo-Ni-Re using DFT GE GRC, Niskayuna, NY, May 31, 2012, An investigation of Re containing TCP phases via experiments and first principle calculations to improve their Calphad description NIST gamma/gamma prime Co-base Superalloys Workshop, Gaithersburg, MD, May 2, 2011, A deep revision of the Al-Co-Ni-W system calphad description International Information Exchange Meeting on Thermodynamics of Nuclear Fuels, organised by C. Guéneau, Saclay, France November 27- December , Introduction to the Calphad approach (CALculation of PHAse Diagram) TCSAB 10 years symposium, Stockholm, October 18, 2007, Modelling chemical ordering with Thermo-Calc Final meeting of COST 535, THALU, Interlaken, Switzerland, October 21-24, 2007, fcc, bcc, hcp based binary phase diagram in the Al-Fe-Ni-Ti COST 535 system and their extrapolation into ternary: a Calphad-First-Principles study Journée Modélisation et simulation, organised by J.M. Joubert, ICMPE, Thiais, France, February 28, 2006, Introduction à l approche CALPHAD (CALculation of PHAse Diagram) TofA, Wien, Austria, Septermber , Modeling of the bcc ordering unsing the sublattice formalism Symposium in memoriam Himo Ansara, Grenoble, France, June 9, 2004, A case study of the modelling order-disorder transformations: Al-Fe-Ni Calphad XXVIII, Grenoble, France, May 2-7, 1999, Modelling intermetallics Phases II Laves mu and sigma phases, combining the Cluster Expansion and the Compound Energy Formalism Calphad XXVI, Palm Coast, FL, May 2-7, 1997, Ordering models in the Calphad approach Teaching activities School for Advanced Thermodynamic Assessments, organised by the INSTN, Centre Port-Royal, France, July 6-10, 2015, Crystallography and ordering, Files integrating experimental data, Finalising and documentation CIRIMAT, Toulouse, France, May 28, 2015, Mise en ordre, Introduction à l optimisation de paramètres thermodynamiques avec PARROT. School for Advanced Thermodynamic Assessments, organised by the INSTN, Centre Port-Royal, France, June 23-27, 2014, Crystallography and ordering, Finalising and documentation 2/5
3 ThermoCalc version classique CEA Valrho, Orcet, France, May 19-20, 2014 ThermoCalc version classique CEA/IRSN, Orcet, France, March 19-21, 2013 School Fundamentals of Thermodynamic Modelling of Materials, organised by the INSTN, Saclay, France, November 15-19, 2010, Thermodynamic assessemnts ThermoCalc version classique - CEA Marcoule, Orcet, France, November 8-9, 2011 ThermoCalc version classique sur site - CEA Cadarache, Orcet, France, July 4-6, 2011 ThermoCalc version classique sur site - Ugitech, Ugine, France, July 5-6, 2010 ThermoCalc version classique sur site - CEA Cadarache, France, June 8-12, 2009 ThermoCalc on site, in french, SNECMA, Gennevilliers, France, March 2008 Cours organisé par l INPG, Grenoble, France, March 11-13, 2008, in french, Constitution de bases de données thermodynamiques de type Calphad ThermoCalc module 1&2, in french, CEA, Saclay, France, April 25-28, 2005 Publications 1 N. Dupin, I. Ansara, Thermodynamic assessment of the Cr-Ta system, J. Phase Equil., 14 (4), (1993). 2 C. Guéneau, C. Servant, I. Ansara, N. Dupin, Thermodynamic assessment of the Si-Zr system, Calphad, 18 (3), (1994). 3 N. Dupin, I. Ansara, Thermodynamic assessment of the Cr-Ni-Ta system, Z. Metallkde, 87 (7), (1996). 4 I. Ansara, N. Dupin, H.L. Lukas, B. Sundman, Thermodynamic assessment of the Al-Ni system, J. Alloys and Comp., 247 (1-2), (1997). 5 I. Ansara, N. Dupin, B. Sundman, Reply to the paper : When is a compound energy not a compound energy? A critique of the 2-Sublattice Order/disorder model, Calphad, 21 (4), (1997). 6 I. Ansara, N. Dupin, J.M. Joubert, M. Latroche, A. Percheron-Guégan, Thermodynamic Study of the Cr-Ni-Zr system, J. Phase Equil., 19 (1), 6-10 (1998). 7 N. Dupin, I. Ansara, Evaluation Thermodynamique du système Al-Co, Rev. Métallurgique - CIT/Sci. Génie Matériaux, 9, (1998). 8 N. Dupin, I. Ansara, On the Sublattice Formalism Applied to the B2 phase, Z. Metallkde, 90 (1), (1999). 9 N. Dupin, I. Ansara, C. Servant, C. Toffolon, C. Lemaignan, J.C. Brachet, A thermodynamic database for zirconium alloys, J. Nucl. Mater., 275, (1999). 10 G. Cacciamani, R. Ferro, I. Ansara, N. Dupin, Thermodynamic modelling of the Co-Ti system, Intermetallics, 8, (2000). 11 N. Dupin, B. Sundman, A thermodynamic database for Ni-base superalloys, Scand. J. Metall., 30, (2001). 12 B.P. Burton, N. Dupin, S.G. Fries, G. Grimvall, A. Fernandez Guillermet, P. Miodownik, W. Alan Oates, V. Vinograd, Using Ab Initio Calculations in the Calphad Environment, Z. Metallkde, 92 (6), (2001). 13 N. Dupin, I. Ansara, B. Sundman, Thermodynamic Re-Assessment of the Ternary System Al-Cr-Ni, Calphad, 25 (2), (2001). 3/5
4 14 P. Liang, N. DUpin, S.G. Fries, H.J. Seifert, I. Ansara, H.L. Lukas, F. Aldinger, Thermodynamic assessment of the Zr-O binary system Z. fur Metallkunde, 92 (7), , (2001). 15 A. Kusoffsky, N. Dupin, B. Sundman, On the Compound Energy Formalism Applied to fcc Ordering, Calphad, 25 (4), (2001). 16 J.-M. Joubert, N. Dupin, Mixed site occupancies in the mu phase, Intermetallics, 12, (2004). 17 J.M. Joubert, B. Sundman, and N. Dupin, Assessment of. the Niobium-Nickel System, Calphad, 2004, 28(3), p G. Reumont, P. Perrot, N. Dupin, Y. Dutheillet,Thermochemical prediction of high temperature corrosion of a Fe-20wt%Cr-10wt%Ni alloy: waste incinerator application, J. of Materials Science Letters, 22 (13), (2003). 19 P. Barberis, N. Dupin, C. Lemaignan, A. Pasturel, J.M. Grange, ASTM No1467, 129 (2006) 20 N. Dupin, S.G. Fries, J.-M. Joubert, B. Sundman, M. Sluiter, Y. Kawazoe, A. Pasturel, Using first-principles results to calculate finite temperature thermodynamic properties of the Nb-Ni mu-phase in the Bragg-Williams approximation, Phil. Mag. 86, (2006). 21 B. Hallstedt, N. Dupin, M. Hillert, L. Hoglund, H. L. Lukas, J. C. Schuster, N. Solak, Thermodynamic models for crystalline phases. Composition dependent models for volume, bulk modulus and thermal expansion, Calphad, 31, (2007) 22 C. Toffolon-Masclet, J.-C. Brachet, C. Servant, J.-M. Joubert, P. Barberis, N. Dupin, P. Zeller, Contribution of Thermodynamic Calculations to Metallurgical Studies of Multi- Component Zirconium Based Alloys Eds. B. Kammenzind and M. Limback, Zirconium in the Nuclear Industry: 15th International symmposium, Book Series: American Society for Testing and Materials Special Technical Publications, Vol. 1505, p (2009). 23 J De Keyzer, G Cacciamani, N Dupin, P Wollants, Thermodynamic modeling and optimization of the Fe-Ni-Ti system, Calphad 33 (1), (2009) 24 B. Sundman, I. Ohnuma, N. Dupin, U.R. Kattner, S.G. Fries, An assessment of the entire Al-Fe system including D03 ordering, Acta Materialia. 57 (2009) A. Berche, N. Dupin, C. Guéneau, C. Rado, B. Sundman, JC. Dumas, Calphad thermodynamic description of some binary systems involving U, Journal of Nuclear Materials, 411, (2011). 26 C. Guéneau, N. Dupin, B. Sundman, C. Martial, J.-C. Dumas, S. Gossé, S. Chatain, F. De Bruycker, D. Manara, R.J.M. Konings, Thermodynamic modelling of advanced oxide and carbide nuclear fuels: description of the U-Pu-O-C systems, J. Nucl. Mat. 419 (1-3), (2011). 27 P. Gotcu-Freis, J.-Y. Colle, C. Guéneau, N. Dupin, B. Sundman, R.J.M. Konings, A thermodynamic study of the Pu-Am-O system, J. Nucl. Mat., 414 (4) (2005). 28 B. Sundman, C. Guéneau, N. Dupin, Modelling multiple defects in ionic phases like UO2±x using the compound energy formalism, Acta Materialia, 59 (15) (2011). 29 F. De Bruycker, K. Boboridis, R.J.M. Konings, M. Rini, R. Eloirdi, C. Guéneau, N. Dupin, D. Manara, On the melting behaviour of uranium/plutonium mixed dioxides with high-pu content: a laser heating study, J. Nucl. Mat., 419 (1-3), (2011). 4/5
5 30 F. Stein, C. He, N. Dupin, Melting behaviour and homogeneity range of B2 CoAl and updated thermodynamic description of the Al-Co system, Intermetallics, 39, (2013). 31 R. Mathieu, N. Dupin, J.C Crivello, K. Yaqoob, A. Breidi, J.M. Fiorani, N. David, J.M. Joubert, CALPHAD description of the Mo-Re system focused on the sigma phase modeling, CALPHAD, 43, (2013). 32 A. Breidi, M. Andasmas, J.-C. Crivello, N. Dupin and J.-M. Joubert, Experimental and computed phase diagrams of Fe Re system, Journal of Physics : Condensed Matter, 26, , F. Körmann, A.A.H. Breidi, S.L. Dudarev, N. Dupin, G. Ghosh, T. Hickel, P. Korzhavyi, J.A. Muñoz, I. Ohnuma, Lambda transitions in materials science: Recent advances in Calphad and first-principles modelling, Phys. Status Solidi B, 251 (1), (2014). 34 T.N.P. Thi, J.-C. Dumas, V. Bouineau, N. Dupin, C. Guéneau, S. Gossé, P. Benigni, P. Maugis, J. Rogez, Thermodynamic assessment of the Cs-Te binary system, Calphad, 48, 1-12 (2015). 5/5
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