Available files to


  • Al-Cr-Ni description after N. Dupin, I. Ansara, B. Sundman, Thermodynamic Re-Assessment of the Ternary System Al-Cr-Ni, Calphad, 25 (2), 279-298 (2001).
  • Al-Cr-Ni and Mo-Ni-Re descriptions after N. Dupin, U.R. Kattner, B. Sundman, M. Palumbo, S.G. Fries, Implementation of an Effective Bond Energy Formalism in the Multicomponent Calphad Approach, J. Res. Natl. Inst. Stand. Technol. 123 (2018) 123020. doi:10.6028/jres.123.020.

  • tdb2pdf, python code to transform TDB to nice pdf output, use tcs and LaTeX as subprocess.

Nathalie Dupin

She is an expert of the Calphad thermodynamic approach. This technique allows to develop new materials, to model chemical interactions or elaboration processes in many different fields.

She has been constituting multicomponent thermodynamic databases dedicated to complex materials such as superalloys, zircaloys, nuclear fuels, refractory matrices...

Self-employed for more than 20 years, she has kept links with the academic field taking part to advanced course as teacher or attending meeting aiming to improve models.


Scientific skills

Thermodynamic calculation in multicomponent systems, assessments, description of ordering (A1/L12, A2/B2), of non-stoichiometric intermetallic phases, carbides, oxides, hydrides.


2016 Hume-Rothery from the Institute of Materials, Minerals and Mining

Current status

Self employed since 1998, SIRET 41986119000025, 3 rue de l'avenir 63670 Orcet France.

Consultant in computational thermodynamic : consulting on site or on line, course and help on the use of Thermo-Calc and OpenCalphad softwares, on thermodynamic modelling, constitution of thermodynamic databases, calculation with existing databases. Contact me!

Other professional experience

  2021 -

Adjunct Teacher at SIGMA in Clermont-Ferrand,
Introduction to Computational Thermodynamics

12/18 - 01/19

Senior expert at Eramet Ideas in Trappes,
Thermodynamics and metallurgy

12/96 - 11/98

Post-doc at the LTPCM in Grenoble with I. Ansara,
Constitution of thermodynamic databases for zirconium and nickel based alloys

12/95 - 11/96

Post-doc at the ENSMP with Y. Bienvenu,
Thermodynamic study of the reaction of concrete with molten nuclear core.

09/91 - 03/95


  • Ph. D. in Materials science and engineering -1995 - INP Grenoble
  • Chemical engineer, option inorganic Materials - 1991 - ENS Chimie Clermont Ferrand, nowadays SIGMA Clermont

Extended CV

CV in french


  1. B. Sundman, N. Dupin, B. Hallstedt, Algorithms useful for calculating multi-component equilibria, phase diagrams and other kinds of diagrams, Calphad (2021) doi.org/10.1016/j.calphad.2021.102330
  2. A. Smith, M. Rutten, L. Hermann, E. Epifano, R.J.M. Konings, E. Colineau, J.-C. Griveau, C. Guéneau, N. Dupin, Experimental studies and thermodynamic assessment of the Ba-Mo-O system by the CALPHAD method, Journal of the European Ceramic Society (2021) doi.org/10.1016/j.jeurceramsoc.2021.01.010
  3. C. Guéneau, N. Dupin, L. Kjellqvist, E. Geiger, M. Kurata, S. Gossé, E. Corcoran, A. Quaini, R. Hania, A.L. Smith, M.H.A. Piro, T. Besmann, P.E.A Turchi, J.C. Dumas, M.J. Welland, T. Ogata, B.O. Lee, J.R. Kennedey, C. Adkins, M. Bankhead, D. Costa, TAF-ID : An international thermodynamic database for nuclear fuels applications, Calphad 72 (2020) 102212 doi.org/10.1016/j.calphad.2020.102212
  4. N. Dupin, U.R. Kattner, B. Sundman, M. Palumbo, S.G. Fries, Implementation of an Effective Bond Energy Formalism in the Multicomponent Calphad Approach, J. Res. Natl. Inst. Stand. Technol. 123 (2018) 123020. doi:10.6028/jres.123.020.
  5. E. C. Corcoran, J.-L. Flèche, N. Dupin, B. Sundman, and C. Guéneau, Thermodynamic Investigations of the Uranium-Molybdenum-Oxygen System by a Coupling of Density Functional Theory and CALPHAD Methodologies, Calphad, 63 196-211 (2018).
  6. S. Gossé, N. Dupin, C. Guéneau, J.-C. Crivello and J.-M. Joubert, Thermodynamic assessment of the Pd-Rh-Ru system using calphad and first princiles methods, J. Nucl. Mater., 474, 163-173 (2016).
  7. A. Quaini, C. Guéneau, S. Gossé, N. Dupin, B. Sundman, E. Brackx, R. Domenger, M. Kurata, F. Hodaj, Contribution to the themodynamic description of the corium - the U-Zr-O System, J. Nucl. Mater., 501C, 104-131 (2018).
  8. 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).
  9. F. Royer, N. Dupin, Y. Bienvenu, Degré de métastabilité obtenu en fabrication additive (SLM) de superalliages à base de nickel, Récents progrès en Génie des Procédés, Numéro 107, 2015, ISSN: 1775-335X ; ISBN: 978-2-910239-81-7, Ed. SFGP, Paris, France
  10. 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), 53-80 (2014)
  11. 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, 485402, 2014.
  12. 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, 18-31 (2013)
  13. 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, 58-68 (2013).
  14. D. Manara, R. Böhler, K. Boboridis, L. Capriotti, A. Quaini, L. Luzzi, F. De Bruycker, C. Guéneau, N. Dupin, R. Konings, The Melting Behaviour of Oxide Nuclear Fuels: Effects of the Oxygen Potential Studied by Laser Heating, Procedia Chemistry, 7, 505-512 (2012).
  15. 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. Mater., 419 (1-3), 186-193 (2011)
  16. B. Sundman, C. Guéneau, N. Dupin, Modelling multiple defects in ionic phases like UO2+-x using the compound energy formalism, Acta Materialia, 59 (15) 6039-6047 (2011)
  17. 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. Mater., 414 (4) 873-876 (2005).
  18. 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. Mater. 419 (1-3), 145-167 (2011).
  19. A. Berche, N. Dupin, C. Guéneau, C. Rado, B. Sundman, JC. Dumas, Calphad thermodynamic description of some binary systems involving U, J. Nucl. Mater. 411 (2011) 131-143
  20. 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) 2896.
  21. J De Keyzer, G Cacciamani, N Dupin, P Wollants, Thermodynamic modeling and optimization of the Fe-Ni-Ti system, Calphad 33 (1), 109-123 (2009)
  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. 754-775 (2009).
  23. N. Warnken, B. Böttger, S. G. Fries, N. Dupin, B. Sundman, Microstructure of a five-component Ni-base superalloy: experiments and simulation, The SGTE Casebook (Second Edition) 2008, 405-414.
  24. 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, 28-37 (2007)
  25. 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, 1631-1641 (2006).
  26. P. Barberis , N. Dupin , C. Lemaignan, A. Pasturel, J.M. Grange, ASTM No1467, 129 (2006).
  27. 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), 975-977 (2003).
  28. J.M. Joubert, B. Sundman, and N. Dupin, Assessment of. the Niobium-Nickel System, Calphad, 2004, 28(3), p 299-306
  29. J.-M. Joubert, N. Dupin, Mixed site occupancies in the mu phase, Intermetallics, 12, 1373-1380 (2004).
  30. A. Kusoffsky, N. Dupin, B. Sundman, On the Compound Energy Formalism Applied to fcc Ordering, Calphad, 25 (4), 549-565 (2001).
  31. 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), 747-756, (2001).
  32. N. Dupin, I. Ansara, B. Sundman, Thermodynamic Re-Assessment of the Ternary System Al-Cr-Ni, Calphad, 25 (2), 279-298 (2001).
  33. 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), 514-525 (2001).
  34. N. Dupin, B. Sundman, A thermodynamic database for Ni-base superalloys, Scand. J. Metall., 30, 184-192 (2001).
  35. G. Cacciamani, R. Ferro, I. Ansara, N. Dupin, Thermodynamic modelling of the Co-Ti system, Intermetallics, 8, 213-222 (2000).
  36. N. Dupin, I. Ansara, C. Servant, C. Toffolon, C. Lemaignan, J.C. Brachet, A thermodynamic database for zirconium alloys, J. Nucl. Mater., 275, 287-295 (1999).
  37. N. Dupin, I. Ansara, On the Sublattice Formalism Applied to the B2 phase, Z. Metallkde, 90 (1), 76-85 (1999).
  38. N. Dupin, I. Ansara, Evaluation Thermodynamique du système Al-Co, Rev. Métallurgique - CIT/Sci. Génie Matériaux, 9, 1121-1129 (1998).
  39. 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).
  40. 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), 535-542 (1997).
  41. I. Ansara, N. Dupin, H.L. Lukas, B. Sundman, Thermodynamic assessment of the Al-Ni system, J. Alloys and Comp., 247 (1-2), 20-30 (1997).
  42. N. Dupin, I. Ansara, Thermodynamic assessment of the Cr-Ni-Ta system, Z. Metallkde, 87 (7), 555-561 (1996).
  43. C. Guéneau, C. Servant, I. Ansara, N. Dupin, Thermodynamic assessment of the Si-Zr system, Calphad, 18 (3), 319-327 (1994).
  44. N. Dupin, I. Ansara, Thermodynamic assessment of the Cr-Ta system, J. Phase Equil., 14 (4), 451-456 (1993).
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