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dc.contributor.authorErkartal, Mustafa
dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2021-02-15T09:15:35Z
dc.date.available2021-02-15T09:15:35Z
dc.date.issued15.01.2020en_US
dc.identifier.issn1879-3312
dc.identifier.issn0254-0584
dc.identifier.urihttps://doi.org/10.1016/j.matchemphys.2019.122222
dc.identifier.urihttps://hdl.handle.net/20.500.12573/556
dc.descriptionWe would like to thank Dr. T. D. Bennett for sharing the experimental data with us. This work was supported by Abdullah Gul University Scientific Research Projects (BAP) under contract number FBA-2017-86. M.E. thanks to (TUBITAK). "2214-A International Research Fellowship Program for PhD Students with the grant number 1059B141700539" for his scholarship. The calculations were run on The Scientific and Technological Research Council of Turkey (TUBITAK) ULAKBILIM, High Performance and Grid Computing Center (TRUBA) resources.en_US
dc.description.abstractAb initio molecular dynamics (AIMD) simulations are carried out to probe the high-pressure behavior of ZIF-8 over wide pressure-range. Under compression, the enormous distortions in the ZnN4 tetrahedral units lead to a crystal-to-amorphous phase transition at around 3 GPa. During the amorphization process, the Zn-N coordination is retained. No other phase change but a possible fracture of the system is proposed above 10 GPa. Depending on released pressures, amorphous states with different densities are recovered. Yet when the applied pressure is released just before the amorphization, the rotations of imidazolate linkers (swing effect) cause an isostructural crystal-to-crystal phase transition, in agreement with experiments. In the tensile regime, no phase transition is perceived up to -2.75 GPa at which point the structural failure is observed. The crystal-amorphous phase transitions are also discovered at around 4 GPa under uniaxial compressions. The amorphous structures formed under uniaxial stress are about 20% denser than the one formed under the hydrostatic pressure. The average Young's modulus and Poisson's ratio of ZIF-8 are estimated to be around 5.6 GPa and 0.4, respectively. Interestingly, the tensile strength of ZIF-8 is found to be about 50% greater than its compressive strength. This paper shows that the experimentally observed phase transitions can be successfully reproduced with a clear explanation about the transition mechanism(s) at the atomistic level and all mechanical properties can be accurately calculated for a given ZIF structure by using AIMD simulations.en_US
dc.description.sponsorshipAbdullah Gul University Scientific Research Projects (BAP) FBA-2017-86 Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) 1059B141700539en_US
dc.language.isoengen_US
dc.publisherELSEVIER SCIENCE SA, PO BOX 564, 1001 LAUSANNE, SWITZERLANDen_US
dc.relation.isversionof10.1016/j.matchemphys.2019.122222en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAmorphous ZIFsen_US
dc.subjectPressure-induced amorphizationen_US
dc.subjectFirst principle calculationsen_US
dc.subjectMetal-organic frameworksen_US
dc.titlePressure-induced amorphization, mechanical and electronic properties of zeolitic imidazolate framework (ZIF-8)en_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.contributor.authorID0000-0002-9772-128Xen_US
dc.contributor.authorID0000-0001-5636-3183en_US
dc.identifier.volumeVolume: 240en_US
dc.relation.journalMATERIALS CHEMISTRY AND PHYSICSen_US
dc.relation.tubitak1059B141700539
dc.relation.publicationcategoryMakale - Uluslararası - Editör Denetimli Dergien_US


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