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

Physics and Astronomy(all)

Link zum Portal

https://ucris.univie.ac.at/portal/de/publications/chemical-ordering-beyond-the-superstructure-in-longrange-ordered-systems(9c61cd92-caf8-449e-ad14-da283aaf5d61).html