Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2012-10-15
Print Publication Date2012-10
Permanent link to this recordhttp://hdl.handle.net/10754/562352
MetadataShow full item record
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.
CitationBoll, T., Zhu, Z.-Y., Al-Kassab, T., & Schwingenschlögl, U. (2012). Atom Probe Tomography Simulations and Density Functional Theory Calculations of Bonding Energies in Cu3Au. Microscopy and Microanalysis, 18(5), 964–970. doi:10.1017/s1431927612001365
PublisherCambridge University Press (CUP)
JournalMicroscopy and Microanalysis
- Interpretation of atom probe tomography data for the intermetallic TiAl+Nb by means of field evaporation simulation.
- Authors: Boll T, Al-Kassab T
- Issue date: 2013 Jan
- Mapping energetics of atom probe evaporation events through first principles calculations.
- Authors: Peralta J, Broderick SR, Rajan K
- Issue date: 2013 Sep
- Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
- Authors: Hafner J
- Issue date: 2008 Feb 13
- Clustering and local magnification effects in atom probe tomography: a statistical approach.
- Authors: Philippe T, Gruber M, Vurpillot F, Blavette D
- Issue date: 2010 Oct
- On the use of simulated field-evaporated specimen apex shapes in atom probe tomography data reconstruction.
- Authors: Larson DJ, Geiser BP, Prosa TJ, Kelly TF
- Issue date: 2012 Oct