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

General Physics and Astronomy

Portal url

https://ucrisportal.univie.ac.at/en/publications/9c61cd92-caf8-449e-ad14-da283aaf5d61