Computational alloy design

Levente Vitos

Research Institute for Solid State Physics and Optics,

H-1525 Budapest, P.O. Box 49, Hungary

13 February 2003

In the past, new materials have exclusively been developed by empirical correlation of chemical composition, manufacturing processes and obtained properties. This processing, based mainly on guessing and good luck, has been overshadowed by the rapidly developing computational material design in the age of increasing experimental costs. Nowadays the computational material design approach, based on the quantum theory arm-to-arm with thermodynamics, constitutes profound advance in the process of design of material of industrial relevance.

We direct the most recent advances in theory and computational methodology towards obtaining a quantitative description of the electronic structure and physical properties of alloy steels. Specifically, we employ the Exact Muffin-Tin Orbitals theory to map the elastic properties of austenitic stainless steels as a function of chemical composition. The generated databases can be fruitfully used in the search for new steel grades having outstanding properties among the austenitic stainless steels.