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Volume 211, 2018
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Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

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Abstract

Disordered materials make up a large proportion of condensed phase systems, but the difficulties in describing their structures and molecular dynamics limit their potential applications. Disordered crystalline systems, also known as plastic crystals, offer a unique perspective into these factors because the systems retain a degree of crystallinity, reducing the degrees of freedom that must be explored when interpreting the results. However, while disordered crystals do diffract X-rays, it is difficult to fully resolve meaningful crystalline structures, with the best scenario resulting in lattice parameters. In this study, we use a combination of experimental terahertz time-domain spectroscopy, and theoretical solid-state ab initio density functional theory and molecular dynamics simulations to fully elucidate the structures and associated dynamics of organic molecular solids. The results highlight that this combination provides a complete description of the energetic and mechanistic pathways involved in the formation of disordered crystals, and highlights the importance of low-frequency dynamics in their properties. Finally, with structures fully determined and validated by the experimental results, recent progress into anharmonic calculations, namely the quasi-harmonic approximation method, enables full temperature and pressure-dependent properties to be understood within the framework of the potential energy hyper-surface structure.

Graphical abstract: Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

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Publication details

The article was received on 19 Feb 2018, accepted on 14 Mar 2018 and first published on 16 Apr 2018


Article type: Paper
DOI: 10.1039/C8FD00042E
Citation: Faraday Discuss., 2018,211, 425-439
  • Open access: Creative Commons BY license
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    Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

    M. T. Ruggiero, J. Kölbel, Q. Li and J. A. Zeitler, Faraday Discuss., 2018, 211, 425
    DOI: 10.1039/C8FD00042E

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