Dresden 2011 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 15: Computational Materials Modelling IV
MM 15.6: Talk
Tuesday, March 15, 2011, 12:15–12:30, IFW B
Atom probe tomography as a tool to determine binding energies in Cu3Au — •Torben Boll1,2, Talaat Al-Kassab1,2, Zhiyong Zhu1, and Udo Schwingenschlögl1 — 1Division of Physical Sciences and Engineering King Abdullah University of Science and Technology, 23955-6900 Thuwal, Saudi Arabia — 2Institut für Materialphysik, Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany
Binding energies are important parameters for many material properties. In this paper simulations and experimental results of atom probe tomography data for L12-Cu3Au will be presented. An important parameter in the simulations is the binding between the different species. A (12,6)-Lennard-Jones potential is assumed to govern the binding and thus the evaporation process, which is modeled according to the Müller-Schottky theorem. By adjusting the Cu-Au-binding potential of the simulation to fit the experimental results a very good agreement can be reached.
The conclusion is supported by simulations and experiments for the <220> and <200> crystallographic superstructure and the <111> non-superstructure directions.
For comparison a density functional theory method was applied to determine the binding energies. The findings further support our APT-based approach.