Inferring Pattern and Disorder in Close-Packed Structures via epsilon-Machine Reconstruction Theory: Structure and Intrinsic Computation in Zinc Sulfide

Dowman P. Varn
Max-Planck-Institut fur Physik Komplexer Systeme
Nothnitzer Strasse 38
01187 Dresden, Germany
Geoffrey S. Canright
Department of Physics and Astronomy
University of Tennessee
Knoxville, Tennessee 37996, USA
and
Telenor Research and Development
1331 Fornebu, Olso, Norway
James P. Crutchfield
Center for Computational Science and Engineering
Physics DepartmenEngineering
University of California, Davis
One Shields Avenue
Davis, CA 95616, USA

ABSTRACT: We apply epsilon-machine spectral reconstruction theory to analyze structure and disorder in four previously published zinc sulphide diffraction spectra and contrast the results with the most common alternative theory, the fault model. In each case we find that the reconstructed epsilon-machine provides a more comprehensive and detailed understanding of the stacking structure, often detecting stacking structures not previously found. Using the epsilon-machines reconstructed for each spectrum, we calculate a number of physical parameters---such as configurational energies, configurational entropies, and hexagonality---and several quantities---including statistical complexity and excess entropy---that describe the intrinsic computational properties of the stacking


D. P. Varn, G. S. Canright, and J. P. Crutchfield, "Inferring Pattern and Disorder in Close-Packed Structures via epsilon-Machine Reconstruction Theory: Structure and Intrinsic Computation in Zinc Sulfide", Acta Crystallographica Section B (2006) in press. [pdf] = 260 kb.