(V) KEYNOTE: Computational Thermodynamics and Kinetics for Materials Design and Process development

Computational thermodynamics and kinetics as a field of its own started to develop almost 50 years ago. It was based fundamental science, new development in numerics and computers, and on concepts formulated in the 60’s by, e.g. Hillert, Kaufman and Kirkaldy, and was stimulated by engineering problems in materials industry and the emerging field of materials design. The development will be reviewed from my own perspective and illustrated by problems tackled with industrial partners. The general approach has been to use; a) Thermodynamics (CALPHAD) to calculate phase equilibria and phase diagrams, driving forces for various reactions and various thermodynamic and thermochemical properties. b) Kinetics to calculate the rate of reactions, diffusion, diffusion-controlled transformations and reactions without diffusion. These examples involve, design of steel composites, optimization of the case hardening process, austenitizing of steels and formation of graded cemented carbides for cutting tools.