The OpenCalphad thermodynamic software interface

Bo Sundman (1) , Ursula R. Kattner (2) , Christophe Sigli (3) , Matthias Stratmann (4) , Romain Le Tellier (5, 6) , Mauro Palumbo (7) , Suzana G. Fries (6)

1 INSTN - Institut National des Sciences et Techniques Nucléaires
2 NIST - National Institute of Standards and Technology [Gaithersburg]
3 C-TEC - Constellium Technology Center
4 RUB - Ruhr University Bochum = Ruhr-Universität Bochum
5 LEPH - Laboratoire d'Etudes de Physique
6 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)
7 SISSA MathLab [Trieste]

Thermodynamic data are needed for all kinds of simulations of materials processes. Thermodynamics determines the set of stable phases and also provides chemical potentials, compositions and driving forces for nucleation of new phases and phase transformations. Software to simulate materials properties needs accurate and consistent thermodynamic data to predict metastable states that occur during phase transformations. Due to long calculation times thermodynamic data are frequently pre-calculated into “lookup tables” to speed up calculations. This creates additional uncertainties as data must be interpolated or extrapolated and conditions may differ from those assumed for creating the lookup table. Speed and accuracy requires that thermodynamic software is fully parallelized and the OpenCalphad (OC) software is the first thermodynamic software supporting this feature. This paper gives a brief introduction to computational thermodynamics and introduces the basic features of the OC software and presents four different application examples to demonstrate its versatility

Mots clés: Computational Thermodynamics; Phase Transformations; Simulations; Parallel Computing

Domaines: Physique Nucléaire Théorique [nucl-th]; Physique Nucléaire Expérimentale [nucl-ex]

Bo Sundman, Ursula R. Kattner, Christophe Sigli, Matthias Stratmann, Romain Le Tellier, et al.. The OpenCalphad thermodynamic software interface. Computational Materials Science, 2016, 125, pp.188-196. ⟨10.1016/j.commatsci.2016.08.045⟩. ⟨cea-02389773⟩