Teilnehmer R-Sch - ULV Leoben

Ab-Initio Stacking Fault Energy
I am interested in understanding the microscopic structure of steels with high
Mn-content (~20at.%) by means of ab-initio calculations of their stacking fault
energies.
The results of the calculations are compared
with experimental data, when available. Theoretical
models are then used, or else developed
(and programmed), to analyze and interpret the
results, revealing the microscopic structure of
the alloys. I seek for the best possible understanding
at the microscopic level, which will in turn
determine the predictive power of the ab-initio
studies. These theoretical techniques can then
be used in industrial applications, like materials
design and steel development.
Andrei Reyes-Huamantinco
Lehrstuhl für Atomistic Modelling
and Design of Materials
an der MUL seit: 2008
Email: andrei.reyes-huamantinco@mcl.at
amadm.unileoben.ac.at/
Zur Person:
PhD in Theoretical Physics (TU-Clausthal, Germany)
derzeit: Post-Doc at Lehrstuhl für Atomistic Modelling and
Design of Materials (MUL)
The mechanical hardness (plastic deformation
behaviour) in austenitic steels is determined by
the stacking fault energy, which I calculate using
ab-initio quantum-mechanical methods. This kind
of calculations are parameter-free and provide
information about the electronic and nuclear
arrangement at the microscopic level (nanoscale).
In order to obtain properties at finite temperature
(e.g. free energy), the calculations based on
density functional theory are complemented with
Monte Carlo simulations. The calculations are carried
out in state of the art supercomputers making
use of parallel computing.
Forschungspartner:
Forschungsschwerpunkte:
Magnetic properties of FeMn-based steels
Ab-initio calculation of free energy and stacking fault
energy