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• W2034504883 abstract "We determine the nonlinear mechanical behavior of a prototypical zeolitic imidazolate framework (ZIF-8) along two modes of mechanical failure in response to tensile and shear forces using first-principles simulations. Our generalized stacking fault energy surface reveals an intrinsic stacking fault of surprisingly low energy comparable to that in copper, though the energy barrier associated with its formation is much higher. The lack of vibrational spectroscopic evidence for such faults in experiments can be explained with the structural instability of the barrier state to form a denser and disordered state of ZIF-8 seen in our analysis, that is, large shear leads to its amorphization rather than formation of faults." @default.
• W2034504883 created "2016-06-24" @default.
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• W2034504883 date "2013-09-25" @default.
• W2034504883 modified "2023-09-26" @default.
• W2034504883 title "Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8" @default.
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• W2034504883 doi "https://doi.org/10.1021/jz4016734" @default.
• W2034504883 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26705580" @default.
• W2034504883 hasPublicationYear "2013" @default.
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