Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs

Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8.

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 wit...

Optical investigations techniques used for stacking faults characterization in SiC

Stacking Faults (SFs) are important crystal defects in 4H-SiC [1]. They can be electrically active and, in this case, behave as deep quantum well (QW) traps for electrons [2]. This leads to the degradation of high voltage bipolar diodes [3]. The basic origin of SFs in SiC is the small total energy difference between two different polytypes. The net consequence is that they can appear spontaneou...

Order–disorder twinning model and stacking faults in -NTO

Sonication-induced Ostwald ripening of ZIF-8 nanoparticles and formation of ZIF-8/polymer composite membranes

1387-1811/$ see front matter 2012 Elsevier Inc. A http://dx.doi.org/10.1016/j.micromeso.2012.03.052 ⇑ Corresponding authors. E-mail addresses: [email protected] (C.W. Jo ch.edu (S. Nair). The effect of typical membrane processing conditions on the structure, interfacial morphology, and gas separation performance of MOF/polymer nanocomposite membranes is investigated. In particular, the ZIF...

Stacking faults and partial dislocations in graphene

We investigate two mechanisms of crystallographic slip in graphene, corresponding to glide and shuffle generalized stacking faults (GSF), and compute their -curves using Sandia National Laboratories Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). We find evidence of metastable partial dislocations for the glide GSF only. The computed values of the stable and unstable stackin...