Journal Article

PUBDB-2016-06580

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Chemical ordering beyond the superstructure in long-range ordered systems

Stana, M. (Corresponding author)Extern* ; Sepiol, B.Extern* ; Kozubski, R. ; Leitner, M.Extern*

2016
Dt. Physikalische Ges. [Bad Honnef]

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Please use a persistent id in citations: doi:10.1088/1367-2630/18/11/113051  doi:10.3204/PUBDB-2016-06580

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

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Contributing Institute(s):

1. DOOR-User (DOOR)

Research Program(s):

1. 6G3 - PETRA III (POF3-622) (POF3-622)

Experiment(s):

1. PETRA Beamline P10 (PETRA III)

Appears in the scientific report 2016

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Database coverage:
; ; ; ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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