CNRS and Chimie ParisTech, 11 rue Pierre et Marie Curie, 75005 Paris, France.
J Chem Phys. 2013 May 7;138(17):174703. doi: 10.1063/1.4802770.
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.
我们在此提出了一种分析金属有机骨架二阶弹性常数全张量的框架，该框架可通过从头计算获得。我们描述了可以从这些张量中得出的各种力学性质：各向异性杨氏模量、剪切模量、泊松比和线性压缩率。然后，我们将这种方法应用于四种具有酒架结构的不同金属有机骨架：MIL-53(Al)、MIL-47、MIL-122(In)和 MIL-140A。从这些结果中，我们揭示了这些多孔固体的力学性能、几何形状和框架柔顺性之间的联系。最后，我们提出了一个简单的判据，基于其二阶弹性张量的最低特征值来评估框架的柔顺性。
