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Microscopy and Microanalysis Microscopy and Microanalysis

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Atom Probe Tomography Simulations and Density Functional Theory Calculations of Bonding Energies in Cu3Au

Published online by Cambridge University Press:  15 October 2012

Torben Boll ,
Zhi-Yong Zhu ,
Talaat Al-Kassab  and
Udo Schwingenschlögl
Torben Boll*
Affiliation:
Institut für Materialphysik, Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia
Zhi-Yong Zhu
Affiliation:
Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia
Talaat Al-Kassab
Affiliation:
Institut für Materialphysik, Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia
Udo Schwingenschlögl
Affiliation:
Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia
*
*Corresponding author. E-mail: Torben.Boll@kaust.edu.sa
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Abstract

In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies.

Keywords

atom probe tomography (APT)TAPdensity functional theory (DFT)simulationCu3Auspatial distribution mapsAtomVicinity
Type
Techniques and Equipment Development
Information
Microscopy and Microanalysis , Volume 18 , Issue 5 , October 2012 , pp. 964 - 970
Copyright
Copyright © Microscopy Society of America 2012

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Atom Probe Tomography Simulations and Density Functional Theory Calculations of Bonding Energies in Cu3Au
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