Possible disordered ground states for close-packed polytypes and their diffraction patterns

TL;DR

This paper explores the possibility of disordered ground states in close-packed polytypes modeled by an Ising Hamiltonian, analyzing their diffraction patterns and revealing conditions under which disorder appears or is indistinguishable from periodic structures.

Contribution

It introduces a framework for understanding disordered ground states in polytypes using Ising models and calculates their diffraction patterns, highlighting how disorder manifests in diffraction spectra.

Findings

Some disordered ground states produce diffraction patterns similar to periodic structures.

Disorder can be evident or hidden in diffraction patterns depending on the type of ground state.

Long-range order can be destroyed, resulting in purely continuous diffraction spectra.

Abstract

It has recently been shown that one-dimensional Ising problems can have degenerate, disordered ground states (GSs) over a finite range of coupling onstants, ie, without `fine tuning'. The disorder is however of a special kind, consisting of arbitrary mixtures of a short-period structure and its symmetry-degenerate partner or partners. In this exploratory study, we assume that the energetics of close-packed polytypes can be represented by an Ising Hamiltonian (which includes, in principle, all terms allowed by symmetry), and that (for simplicity) the close-packed triangular layers are unfaulted and monatomic. We then calculate the diffraction patterns along the stacking direction for the various possible kinds of disordered GSs. We find that some disordered GSs give diffraction patterns which are only weakly distinguished from their periodic counterparts, while in others the disorder is more clearly evident beneath the delta functions. Finally, in some cases, the long-ranged order of the layers is destroyed by the interference among the short-period structures and their symmetry-related partners, giving a diffraction spectrum which is purely continuous.