ε-Machine spectral reconstruction theory: a direct method for inferring planar disorder and structure from X-ray...

In previous publications [Varn et al. (2002). Phys. Rev. B, 66, 174110; Varn et al. (2007). Acta Cryst. B63, 169-182] we introduced and applied a new technique for discovering and describing planar disorder in close-packed structures directly from their diffraction patterns. Here, we provide the theoretical development behind those results, adapting computational mechanics to describe one-dimensional structure in materials. We show that the resulting statistical model of the stacking structure - called the ε-machine - allows the calculation of measures of memory, structural complexity and configurational entropy. The methods developed here can be adapted to a wide range of experimental systems in which power spectra data are available.