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 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.
Highlights
In elemental systems consisting of one type of atom, the structural configuration on the atomic scale in principle is defined by the crystal lattice
In the theoretical part of this work, we have shown how for long-range ordered systems the classical short-range order coefficients can be split into a term that depends only on the degree of long-range order and a term that is due to actual short-range order
For vectors in the structure’s Bravais lattice, i.e. vectors that connect sites within a given sublattice, this short-range order term can further be written as a sum of parameters of correlations within the distinct sublattices
Summary
Any further distribution of To describe chemical ordering in solid solutions systems Warren–Cowley short-range parameters are this work must maintain ordinarily used. They are not directly suited for application to long-range ordered systems, attribution to the author(s) and the title of as they do not converge to zero for large separations. 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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