Chemical ordering beyond the superstructure in long-range ordered systems

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. In this paper, the theory is generalized to l...

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Bibliographic Details
Published in:New journal of physics 2016-11, Vol.18 (11), p.113051
Main Authors: Stana, Markus, Sepiol, Bogdan, Kozubski, Rafa, Leitner, Michael
Format: Article
Language:English
Subjects:
alloy
Computer simulation
Embedded atom method
Intermetallic compounds
intermetallics
Lattice sites
long-range order
Mathematical analysis
Monte Carlo simulation
Organic chemistry
Parameters
Physics
Short range order
Solid solutions
Superstructures
Warren-Cowley parameters
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Summary: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. In this paper, the theory is generalized to long-range ordered systems and chemical short-range order beyond the superstructure arrangements is discussed quantitatively on the example of a non-stoichiometric B2-ordered intermetallic alloy. Parameters of interatomic potentials are taken from an embedded atom method 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.
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/18/11/113051