A Markov theoretic description of stacking-disordered aperiodic crystals including ice and opaline silica

A. G. Hart, T. C. Hansen, W. F. Kuhs

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

This article reviews the Markov theoretic description of one-dimensional aperiodic crystals, describing the stacking-faulted crystal polytype as a special case of an aperiodic crystal. Under this description the centrosymmetric unit cell underlying a topologically centrosymmetric crystal is generalized to a reversible Markov chain underlying a reversible aperiodic crystal. It is shown that for the close-packed structure almost all stackings are irreversible when the interaction reichweite s > 4. Moreover, the article presents an analytic expression of the scattering cross section of a large class of stacking-disordered aperiodic crystals, lacking translational symmetry of their layers, including ice and opaline silica (opal CT). The observed stackings and their underlying reichweite are then related to the physics of various nucleation and growth processes of disordered ice. The article discusses how the derived expressions of scattering cross sections could significantly improve implementations of Rietveld’s refinement scheme and compares this Q-space approach with the pair-distribution function analysis of stacking-disordered materials.

Original languageEnglish
Pages (from-to)357-372
Number of pages16
JournalActa Crystallographica Section A: Foundations and Advances
Volume74
Issue number4
DOIs
Publication statusPublished - 1 Jul 2018

Keywords

  • Aperiodic crystals
  • Chaotic crystallography
  • Markov chains
  • Markov models

ASJC Scopus subject areas

  • Structural Biology
  • Biochemistry
  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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