Pairwise correlations in layered close-packed structures

DOI10.1107/S2053273315005264MaRDI QIDQ2810257zbMATH OpenOpenAlexWikidataFDO

Authors P. M. Riechers, D. P. Varn, James P. Crutchfield

Publication date 1 June 2016

Published in Acta Crystallographica. Section A (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1407.7159

zbMATH Keywords

\(z\)-transformationpair distribution functionplanar disorderspectral decompositionstacking faultX-ray diffraction

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25)

Abstract: Given a description of the stacking statistics of layered close-packed structures in the form of a hidden Markov model, we develop analytical expressions for the pairwise correlation functions between the layers. These may be calculated analytically as explicit functions of model parameters or the expressions may be used as a fast, accurate, and efficient way to obtain numerical values. We present several examples, finding agreement with previous work as well as deriving new relations.

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Cited in

(7)

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