A phenomenological model for structural phase transitions in incommensurate alkane/urea inclusion compounds

Couzi, Michel, Guillaume, François and Harris, Kenneth D. M. ORCID: https://orcid.org/0000-0001-7855-8598 2018. A phenomenological model for structural phase transitions in incommensurate alkane/urea inclusion compounds. Royal Society Open Science 5 (6) , -. 10.1098/rsos.180058

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Abstract

n-Alkane/urea inclusion compounds are crystalline materials in which n-alkane ‘guest’ molecules are located within parallel one-dimensional ‘host’ tunnels formed by a helical hydrogen-bonded arrangement of urea molecules. The periodic repeat distance of the guest molecules along the host tunnels is incommensurate with the periodic repeat distance of the host substructure. The structural properties of the high-temperature phase of these materials (phase I), which exist at ambient temperature, are described by a (3 + 1)-dimensional superspace. Recent publications have suggested that, in the prototypical incommensurate composite systems, n-nonadecane/urea and n-hexadecane/urea, two low-temperature phases II and ‘III’ exist and that one or both of these phases are described by a (3 + 2)-dimensional superspace. We present a phenomenological model based on symmetry considerations and developed in the frame of a pseudo-spin–phonon coupling mechanism, which accounts for the mechanisms responsible for the I ↔ II ↔ ‘III’ phase sequence. With reference to published experimental data, we demonstrate that, in all phases of these incommensurate materials, the structural properties are described by (3 + 1)-dimensional superspace groups. Around the temperature of the II ↔ ‘III’ transition, the macroscopic properties of the material are not actually associated with a phase transition, but instead represent a ‘crossover’ between two regimes involving different couplings between relevant order parameters.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	Royal Society, The
ISSN:	2054-5703
Date of First Compliant Deposit:	18 June 2018
Date of Acceptance:	2 May 2018
Last Modified:	06 May 2023 04:31
URI:	https://orca.cardiff.ac.uk/id/eprint/112522

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