Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4802770
Keywords
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Funding
- Agence Nationale de la Recherche under project SOFT-CRYSTAB [ANR-2010-BLAN-0822]
- GENCI-IDRIS [086114, 087069]
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We present here a framework for the analysis of the full tensors of second-order elastic constants of metal-organic frameworks, which can be obtained by ab initio calculations. We describe the various mechanical properties one can derive from such tensors: directional Young's modulus, shear modulus, Poisson ratio, and linear compressibility. We then apply this methodology to four different metal-organic frameworks displaying a wine-rack structure: MIL-53(Al), MIL-47, MIL-122(In), and MIL-140A. From these results, we shed some light into the link between mechanical properties, geometric shape, and compliance of the framework of these porous solids. We conclude by proposing a simple criterion to assess the framework compliance, based on the lowest eigenvalue of its second-order elastic tensor. (C) 2013 AIP Publishing LLC.
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