title: Metal-organic frameworks with wine-rack motif: what determines their flexibility and elastic properties?
abstract: 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.
authors: CNRS and Chimie ParisTech, 11 rue Pierre et Marie Curie, 75005 Paris, France.
authors: Aurélie U
authors: AU
authors: Ortiz
authors: A
authors: A
authors: Boutin
authors: Alain H
authors: AH
authors: Fuchs
authors: François-Xavier
authors: FX
authors: Coudert