Die u:cris Detailansicht:
Chemical ordering beyond the superstructure in long-range ordered systems
- Autor(en)
- Markus Stana, Bogdan Sepiol, Rafal Kozubski, Michael Leitner
- Abstrakt
To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for large separations. It is the aim of this paper to generalize the theory to long-range ordered systems and quantitatively discuss chemical short-range order beyond the superstructure arrangements. This is demonstrated on the example of a non-stoichiometric B2-ordered intermetallic alloy. Parameters of interatomic potentials are taken from an embedded atom method (EAM) calculations and the degree of order is simulated by the Monte Carlo method. Both on-lattice and off-lattice methods, where the latter allows individual atoms to deviate from their regular lattice sites, were used, and the resulting effects are discussed.
- Organisation(en)
- Dynamik Kondensierter Systeme
- Externe Organisation(en)
- Technische Universität München, Jagiellonian University in Krakow
- Journal
- New Journal of Physics
- Band
- 18
- Anzahl der Seiten
- 7
- ISSN
- 1367-2630
- DOI
- https://doi.org/10.1088/1367-2630/18/11/113051
- Publikationsdatum
- 11-2016
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103015 Kondensierte Materie, 103008 Experimentalphysik, 103009 Festkörperphysik
- Schlagwörter
- ASJC Scopus Sachgebiete
- Allgemeine Physik und Astronomie
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/9c61cd92-caf8-449e-ad14-da283aaf5d61