Publications
Chemical ordering beyond the superstructure in long-range ordered systems
- Author(s)
- Markus Stana, Bogdan Sepiol, Rafal Kozubski, Michael Leitner
- Abstract
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(s)
- Dynamics of Condensed Systems
- External organisation(s)
- Technische Universität München, Jagiellonian University in Krakow
- Journal
- New Journal of Physics
- Volume
- 18
- No. of pages
- 7
- ISSN
- 1367-2630
- DOI
- https://doi.org/10.1088/1367-2630/18/11/113051
- Publication date
- 11-2016
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter, 103008 Experimental physics, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Physics and Astronomy(all)
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/chemical-ordering-beyond-the-superstructure-in-longrange-ordered-systems(9c61cd92-caf8-449e-ad14-da283aaf5d61).html