Computational Materials Design

Abstract

The program booklet of the 14th National Conference and Multilateral Symposium on Phase Diagrams and Materials Design contained more than 400 pages of papers devoted to the application of computational thermodynamics to the design and use of a wide variety of engineering materials. The work of Professor Jin and his students which displayed many examples of the CALPHAD method featured prominently at this meeting. My presentation illustrated examples in which thermochemical descriptions can be coupled with diffusion data to derive useful practical insight into design of alloys and amorphous and ceramic systems. The wide use of these methods will be enhanced in the future by coordinated investigation of the lattice stability of pure metals and compounds as was illustrated at the conference. Specific directions for such efforts are suggested.