title: Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids.
abstract: A symmetry-adapted algorithm producing uniformly at random the set of symmetry independent configurations (SICs) in disordered crystalline systems or solid solutions is presented here. Starting from Pólya's formula, the role of the conjugacy classes of the symmetry group in uniform random sampling is shown. SICs can be obtained for all the possible compositions or for a chosen one, and symmetry constraints can be applied. The approach yields the multiplicity of the SICs and allows us to operate configurational statistics in the reduced space of the SICs. The present low-memory demanding implementation is briefly sketched. The probability of finding a given SIC or a subset of SICs is discussed as a function of the number of draws and their precise estimate is given. The method is illustrated by application to a binary series of carbonates and to the binary spinel solid solution Mg(Al,Fe)2O4.
authors.affiliation: UPMC (Université Pierre et Marie Curie) Université Paris 6, ISTEP UMR 7193, F-75005, Paris, France. philippe.d arco@upmc.fr
authors.forename: Philippe
authors.initials: P
authors.lastname: D'Arco
authors.forename: Sami
authors.initials: S
authors.lastname: Mustapha
authors.forename: Matteo
authors.initials: M
authors.lastname: Ferrabone
authors.forename: Yves
authors.initials: Y
authors.lastname: Noël
authors.forename: Marco
authors.initials: M
authors.lastname: De La Pierre
authors.forename: Roberto
authors.initials: R
authors.lastname: Dovesi
mesh_terms: D016880:Anisotropy; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011208:Powders / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry*
chemical_list: D011208:Powders; D012996:Solutions