Cluster expansion approach for transmutative lattice systems.

We propose a cluster expansion (CE) technique that can express any function of atomic arrangement on any given lattice with the same number of lattice points in a single formalism. In the proposed CE, two types of spin variable, σ and τ, on the base lattice and virtual lattice, respectively, are introduced. The former spin variable specifies the occupation of the constituent elements for each lattice point. The latter specifies the positions of each lattice point. Basis functions constructed from the two types of spin variable satisfy completeness and orthonormality for any atomic arrangement on given lattices. As examples, the proposed CE is applied to one- and three-dimensional lattices in a binary system, which clarifies the concept of base and virtual lattices, how the functions of atomic arrangements are expressed in terms of the two types of spin variable, and the efficiency and convergence of the proposed CE with a finite number of clusters and input structures.