Phase diagram calculations in materials processing

摘要

The paper discusses the acquisition of thermodynamic data for materials processing and the mathematical methods used for checking the self-consistency of the data set. The information is stored in a relational database that was especially designed for phase diagram calculations. We present an algorithm for the systematic investigation of the excess Gibbs free energy of a ternary system as predicted by a large class of three-factor models in the sub-regular approximation. The techniques used to avoid the computational problems are discussed in the context of several selected oxide systems.