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

Handle URI:
http://hdl.handle.net/10754/562352
Title:
Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au
Authors:
Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Core Labs; Computational Physics and Materials Science (CPMS)
Publisher:
Cambridge University Press (CUP)
Journal:
Microscopy and Microanalysis
Issue Date:
Oct-2012
DOI:
10.1017/S1431927612001365
Type:
Article
ISSN:
14319276
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorBoll, Torbenen
dc.contributor.authorZhu, Zhiyongen
dc.contributor.authorAl-Kassab, Talaaten
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T10:02:04Zen
dc.date.available2015-08-03T10:02:04Zen
dc.date.issued2012-10en
dc.identifier.issn14319276en
dc.identifier.doi10.1017/S1431927612001365en
dc.identifier.urihttp://hdl.handle.net/10754/562352en
dc.description.abstractIn 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.en
dc.publisherCambridge University Press (CUP)en
dc.subjectatom probe tomography (APT)en
dc.subjectAtomVicinityen
dc.subjectCu3Auen
dc.subjectdensity functional theory (DFT)en
dc.subjectsimulationen
dc.subjectspatial distribution mapsen
dc.subjectTAPen
dc.titleAtom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Auen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentCore Labsen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalMicroscopy and Microanalysisen
dc.contributor.institutionInstitut für Materialphysik, Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen, Germanyen
kaust.authorBoll, Torbenen
kaust.authorZhu, Zhiyongen
kaust.authorAl-Kassab, Talaaten
kaust.authorSchwingenschlögl, Udoen
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