Modeling of alloy steels

Abstract: The main goals of condensed matter physics are to understand the properties of solid materials at the atomic level and predict both quantitative and qualitative theoretical data for the development of new materials. In the near past, such a description of alloy steels, despite a tremendous development during the last few decades both as regards theoretical methodology and computer power, still seemed to be unattainable. Recently, however, it has become feasible to combine the most efficient quantum theories of alloys and the most up to date numerical techniques to establish a theoretical insight into the electronic structure of austenitic stainless steels.Quantum mechanics forms the theoretical basis of modern solid state physics and chemistry. So-called ab initio methods of solving the basic equations of quantum mechanics are now becoming useful research tools in materials science. These methods are beginning to be used, often in combination with experiment and phenomenological modeling, in the design of new materials for novel applications. Here the major task of quantum mechanical ab initio calculations is to establish and rationalize the relationships between the electronic structure of the materials and their physical, chemical, and mechanical properties. To be able to accomplish this successfully, the methods must have a sufficient accuracy. An exact solution of a many-body quantum mechanical problem is, in general, impossible, and certain approximations are necessary. The gradual development of more and more accurate approximations has made it possible to calculate the energetics of crystalline solids with a precision approaching that of experimental measurements.