Assessment techniques, database design and software facilities for thermodynamics and diffusion

R. Schmid-Fetzer (1) , D. Andersson (2) , P.y Chevalier (3) , Luiz Eleno (4, 5) , O. Fabrichnaya (6) , U.R Kattner (7) , Bo Sundman (4, 2) , C. Wang (6) , A. Watson (8) , L. Zabdyr (9) , M. Zinkevich (6)

1 TU Clausthal - Clausthal University of Technology
2 KTH - KTH Royal Institute of Technology [Stockholm]
3 THERMODATA - THERmodynamique et MAtériaux
4 CIRIMAT - Centre interuniversitaire de recherche et d'ingenierie des matériaux
5 Max-Planck-Institut für Eisenforschung GmbH
6 Max-Planck-Institut für Metallforschung
7 NIST - National Institute of Standards and Technology [Gaithersburg]
8 University of Leeds
9 PAN - Polska Akademia Nauk = Polish Academy of Sciences = Académie polonaise des sciences

The purpose of this article is to give a set of recommendations to producers of assessed thermodynamic data, who may be involved in either the critical evaluation of limited chemical systems or the creation and dissemination of larger thermodynamic databases. Also, it is hoped that reviewers and editors of scientific publications in this field will find some of the information useful. Good practice in the assessment process is essential, particularly as datasets from many different sources may be combined together into a single database. With this in mind, we highlight some problems that can arise during the assessment process and we propose a quality assurance procedure. It is worth mentioning at this point, that the provision of reliable assessed thermodynamic data relies heavily on the availability of high quality experimental information. The different software packages for thermodynamics and diffusion are described here only briefly.

Mots clés: Phase equilibrium; Transport properties; Phase diagram; Diffusion; Thermodynamics; Software; Database

Domaines: Matériaux

R. Schmid-Fetzer, D. Andersson, P.y Chevalier, Luiz Eleno, O. Fabrichnaya, et al.. Assessment techniques, database design and software facilities for thermodynamics and diffusion. Calphad, 2007, 37 (1), pp.38-52. ⟨10.1016/j.calphad.2006.02.007⟩. ⟨hal-03593770⟩