Research

Properties of Iron-based Alloys Investigated by Ab-initio Techniques

The objective of the project is to investigate the possibilities of ab-initio electronic-structure calculations in steel development. The activities are planned as a first step of long-term research activities for utilizing atomistic-modelling techniques as a tool for materials design. Body centred crystals are known to be sensitive against cleavage fracture along 100 crystallographic planes, and the surface energy of these planes is thus expected to be a key factor controlling the brittle fracture behaviour. Thus, we study the effect of alloying elements on the cleavage energy of iron-based solid solutions and to compare the theoretical results with the experimentally observed fracture behaviour of model alloys. We are investigating the temperature-dependent stacking fault energy in Fe-Mn random alloys. Another focus is the influence of carbon on the γ-surface in the (111) plane of austenite.

People: Hojjat Gholizadeh, Andrei Reyes Huamantico, Huaizheng Zhang, Peter Puschnig, Claudia Ambrosch-Draxl

Collaborations:
Manfred Wiessner, Reinhold Ebner (Materials Center Leoben)
Jakob Wiener (Department of Metallurgy, MU Leoben)
Andrei Ruban (KTH Stockholm)

Industry partners:
Boehler Edelstahl (Kapfenberg), Voestalpine (Linz)

Results:
Temperature-dependent stacking fault energy in Fe-Mn random alloys.
Influence of carbon on the γ-surface in the (111) plane of austenite.

Publications:
[1] H. Zhang, P. Puschnig, C. Ambrosch-Draxl, First-principles study of Fe_xSi (x = 3, 15, 53): bulk and surface properties (in preparation).
[2] A. Reyes Huamantinco, A. Ruban, P. Puschnig, C. Ambrosch-Draxl, The temperature dependent stacking fault energy in FeMn alloys (in preparation).

Funding:
Competence Centre for Excellent Technolgies (COMET) on Integrated Research in Materials, Processing and Product Engineering, financed by the Austrian Federal Government and the Styrian Provincial Government