Thermodynamics describe the equilibrium state of a system. This is a necessary foundation for simulations of phase transitions and processes as all systems try to reach this state. In Computational Thermodynamics (CT) the equilibrium state is described using thermodynamic functions which depend on temperature, pressure and composition. These functions can be extrapolated also outside the equilibrium state and thus, when they are included in a simulation model, provide information about values and gradients of the thermodynamic properties in space and time outside the range of stability of a phase.
The thermodynamic models used by CT contain adjustable parameters, which can be optimised in such a way that the models can reproduce many different kinds of experimental data as well as theoretical models and first principles data. The research activities at the Division is mainly focussed on the development and use of thermodynamic models for metallic as well as non-metallic systems e.g. oxides, carbides.