SGTE Research

Owing to its non-profit nature, SGTE invests potential surplus funds in member projects aiming at a constant and continuous improvement of thermochemical databases, e. g. by

  • improvement of existing data,
  • generation of hitherto non-existing data points,
  • re-formatting of datasets for compatibility with new data formats.

Internal calls for projects are opened generally once a year.


Curent and past projects funded by SGTE:

New thermodynamic data for the elements (ongoing)

A series of workshops has been held at KTH Stockholm to develop a new set of data for the elements based upon results of workshops held in the past at Schloss Ringberg, part sponsored by SGTE. The workshops to date have been concerned with :

  • Use of the Einstein or Debye models to represent the harmonic contribution to the heat capacity of crystalline phases with additional terms to represent anharmonic and electronic contibutions
  • Problems for certain phases of elements arising from anisotropy or because the Debye temperature is itself temperature dependent and where the use of multiple Debye temperatures may be necessary
  • Use of a more general model to represent the magnetic contribution to the thermodynamic properties
  • Extrapolation of the data for crystalline phases above the melting point
  • Use of ab initio data
  • Use of software from Moscow State University to evaluate S298
  • Use of the two state model for the liquid phase and the need for new experimental data for the heat capacity of liquids
  • How to model the effect of thermal vacancies
  • Implementation and use of the new models in software packages
  • The use of the new models for solution phases in binary and multicomponent systems.

Ultimately we aim to hold a larger workshop involving groups outside SGTE to demonstrate the effectiveness of the new models, to explain how the data have been derived for a number of key elements and to expand the range of elements, binary and ternary systems for which the new models have been used in critical assessments.