The purpose of the project “Optimisation of In-Service Performance of Boiler Steels by Modelling High Temperature Corrosion” (G5RD-CT-2001-00593, acronym OptiCorr) was to establish a set of focused procedures, both in terms of applications of thermochemical standard software and in terms of dedicated new developments, which enable a user to investigate the behaviour of boiler components based on the application of rigorous thermodynamics. Thermodynamic databases which cover the materials involved had to be compiled and assessed in order to be able to apply the appropriate software. Particular new results coming from the databases work will be highlighted. The results of phase equilibrium calculations are shown in appropriate diagrams and compared with published experimental data.
The thermochemical standard software FactSage permits the investigation of stoichiometric reactions, complex equilibria and phase diagrams. These calculational capabilities have been applied for the purposes of investigation of (1) the composition of complex combustion gases, (2) metal-gas interactions and (3) metal-gas-molten salt interactions, since these have been established to be the key points for the understanding of the corrosion of heat exchanger components. Selected results from these calculations will be demonstrated and discussed.
Application specific software has been developed using the approach of local chemical equilibrium calculated by the programmer's library ChemApp and the add-in ChemSheet for Microsoft EXCEL™. Two key processes have been treated: The internal corrosion of the metallic material by diffusion of gases and metals and local phase formation as well as the corrosion of heat exchanger material under a molten salt layer which is in contact with an outer gas phase. The general principles of the code development will be outlined while the details of the programs are given in separate presentations in this volume.