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.