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A. Redermeier, D. Reith, T. Kerscher, R. Podloucky, E. Kozeschnik:
"Cu precipitation in Fe - From first-principles to cluster properties";
Poster: ViCoM Young Researchers Meeting, Wien; 2014-04-22 - 2014-04-23.

Phase decomposition in the binary Fe1-xCux alloy is studied using Monte Carlo simulations. In this study, we want to use the full information on energy from first-principles calculations as input for the cluster formation, and on the other hand we want to speed up the calculation times. The methodology we use to achieve this goal can basically be divided into the "full-information path" and the "large scale path".
The "full-information path" starts with density functional theory (DFT) calculations for a temperature of 0 Kelvin for different atomic configurations with system sizes of a few atoms. Phonon calculations provide information on the transition to higher temperatures. In the end, the Cluster Expansion (CE) enables us to get information on various crystal structures.
The aim of the "large scale path" is to use efficient pair potentials, in order to speed up Monte Carlo simulations to study phase separation. The pair potentials are fitted to the phase diagram obtained either from experiment, the CALPHAD technique or the DFT-CE results from the full-information path. In this study we use the results from the full-information path as input parameter for the pair potentials.
Monte Carlo simulations in the "large scale path" provide the same information on the properties of small clusters as the "full-information path", but in shorter computation time.

Monte Carlo, Fe-Cu, precipitation