Chemical ordering beyond the superstructure in long-range ordered systems
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.
Keywords
Cite
@article{arxiv.1608.06870,
title = {Chemical ordering beyond the superstructure in long-range ordered systems},
author = {Markus Stana and Bogdan Sepiol and Rafal Kozubski and Michael Leitner},
journal= {arXiv preprint arXiv:1608.06870},
year = {2016}
}