Calculation of physicochemical properties in molten melts

摘要

The physicochemical properties of melts are very important for controlling metallurgical processes and designing new processes. However, it is difficult to obtain them in terms of the experiments due to the system studied with higher melting temperature, under corrosion environment and with a larger number of components. Therefore, most of physicochemical data came from theoretical calculation in the light of very limited experiment measurements. The theoretical calculation can be classified into three categories: physical model, empirical model as well as semi-empirical and semi-theoretical model, among which the last one is most popular and has provided most part of data required by research and industrial applications. In this report, the progresses of semi-empirical and semi-theoretical model in China have been summarized, that can further be divided into three types of methods: (i) geometrical model, (ii) semi-empiric model (computing the system property based on the melts structure information) and (iii) the model correlating two different kinds of properties, as a result one can calculate one physicochemical property based on another property. Concerning the geometric model, the stress will be put on our new generation model that has been demonstrated more reasonable and accurate than that of the traditional geometric model in terms of a statistical thermodynamic analysis and practical calculating examples. The significance of the third method, i.e. the relation between two different physicochemical properties has been discussed. Finally, the advantages and disadvantages of these three methods have also been compared that will be beneficial for the model selection and model developing for high temperature molten systems.