Exploring the mechanism of elastically flexible crystals by automatic analysis

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dc.contributor.authorThompson, Aen_AU
dc.contributor.authorPrice, JRen_AU
dc.contributor.authorSmith, Ken_AU
dc.contributor.authorClegg, JKen_AU
dc.date.accessioned2023-04-28T04:56:10Zen_AU
dc.date.available2023-04-28T04:56:10Zen_AU
dc.date.issued2021-08-14en_AU
dc.date.statistics2023-04-19en_AU
dc.description.abstractA recent surge in reports of crystals exhibiting elastic flexibility has changed the way we view these materials. With potential applications in flexible electronics, in depth research is required to understand why some crystals can be tied into knots, while others shatter under an applied force. Different rationales for elastic flexibility have been proposed: many crystals have been engineered to impart flexibility through isotropic interactions, although other elastic crystals have anisotropic interactions [1]. Clearly, the different interactions present result in diverse bending mechanisms. The mechanism of flexibility in elastic crystals can be resolved on an atomic-scale by use of micro-focused synchrotron radiation [2]. By examining the localised crystal structure at multiple positions across a bent crystal, the deformations of the cell parameters can be quantified (Fig. 1). Isotropic and anisotropic crystals have been analysed using this technique to determine their respective mechanisms. Unfortunately, structural mapping quickly produces large volumes of data, and manual processing would be inefficient when there are only small changes to the data. Instead, software was developed to automatically process these datasets. It is capable of taking raw frames and providing finalised CIF files with results graphically analysed. This allows for greater insight into these elastic crystals, as more data can be analysed in a reasonable time frame. This software, CX-ASAP, consists of a series of independent modules which can be placed together into an auto-processing pipeline. The advantage of this modular approach, is the fact that it is applicable to a wider range of large crystallographic dataset analysis, such as variable temperature experiments. The main consideration of this software is the limit of computer knowledge, as there are key steps during the automation where user input is mandatory for reliable results. © The Authorsen_AU
dc.identifier.citationThompson, A., Price, J., Smith, K., & Clegg. J. (2021). Exploring the mechanism of elastically flexible crystals by automatic analysis. Presentation to IUCr 2021, 25th Congress of the International Union of Crystallography, Prague, Czech Republic, 14-22 August 2021. In Acta Crystallographica Section A: Foundations and Advances, 77(a2), C87. doi:10.1107/S0108767321095921en_AU
dc.identifier.conferenceenddate22 August 2021en_AU
dc.identifier.conferencenameIUCr 2021, 25th Congress of the International Union of Crystallographyen_AU
dc.identifier.conferenceplacePrague, Czech Republicen_AU
dc.identifier.conferencestartdate14 August 2021en_AU
dc.identifier.issn2053-2733en_AU
dc.identifier.issuea2en_AU
dc.identifier.journaltitleActa Crystallographica Section A: Foundations and Advancesen_AU
dc.identifier.otherMS-07-5en_AU
dc.identifier.paginationC87en_AU
dc.identifier.urihttps://doi.org/doi:10.1107/S0108767321095921en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/14936en_AU
dc.identifier.volume77en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectCrystalsen_AU
dc.subjectMaterialsen_AU
dc.subjectFlexibilityen_AU
dc.subjectElasticityen_AU
dc.subjectFragmentationen_AU
dc.subjectSynchrotron radiationen_AU
dc.subjectDataen_AU
dc.titleExploring the mechanism of elastically flexible crystals by automatic analysisen_AU
dc.typeConference Abstracten_AU
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