Research report 2005 - Max-Planck-Institut für Eisenforschung GmbH

Ab initio description of iron: Extreme tensile stresses and phase diagrams at finite temperatures

Friak, Martin; Grabowski, Blazej; Neugebauer, Jörg

Computergestütztes Materialdesign (Prof. Neugebauer) (Prof. Dr. Jörg Neugebauer)
MPI für Eisenforschung GmbH, Düsseldorf

State-of-the-art quantum-mechanical methods have been applied to determine technologically important elastic properties of iron, namely theoretical tensile strength, phonon dispersion, and thermal expansion. These methods allow an accurate and realistic description of material properties without relying on experimental/empirical input parameters. The efficiency of such an approach is demonstrated by studying two key properties of iron: The tensile strength is studied for extreme loads in two different crystallographic directions, [001] and [111]. In the second part, it will be discussed how the methods, which in principle are valid only for T = 0K, can be generalized to study finite temperature properties.

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