Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

Torben Boll, Zhiyong Zhu, Tala'at Al-Kassab, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

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. © Microscopy Society of America 2012.
Original languageEnglish (US)
Pages (from-to)964-970
Number of pages7
JournalMicroscopy and Microanalysis
Volume18
Issue number5
DOIs
StatePublished - Oct 15 2012

ASJC Scopus subject areas

  • Instrumentation

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