Computational thermodynamics and materials design

The importance of performing ab initio calculation of the thermodynamic properties of stable and metastable phases is outlined. As an example of how such considerations can be incorporated into the "Computational Thermodynamics" (CT) approach, the recent study of the Cr-Ta-W system [00Kau] is reviewed. Another route that can be explored in considering the practical problems is related to non-equilibrium and kinetic effects. This is illustrated by examining some of the materials problems associated with fabrication of containers for nuclear waste materials which is being conducted under the "Yucca Mountain Project"[00Tur2].