Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy
文献信息
Puja Adhikari, Neng Li, Paul Rulis, Wai-Yim Ching
Zeolitic imidazolate frameworks (ZIFs)—a subset of metal–organic frameworks (MOFs)—have recently attracted immense attention. Many crystalline ZIFs (c-ZIFs) have highly porous zeolite structures that are ideal for molecular encapsulation. Recently emerging non-crystalline or amorphous ZIFs (a-ZIFs) with a similar short-range order are of interest because they can be converted from c-ZIFs for large-scale production. Here, we present a computational study of the deformation behavior of a unique a-ZIF model by simulating step-wise compression and expansion with strains between −0.389 and +0.376. An insulator-to-metal transition is observed at 51 GPa leading to a multicomponent light amorphous alloy of only 3.68 g (cm)−3. A high-density amorphous-to-amorphous phase transition is observed due to the sudden formation of N–N bond pairs. The systematic expansion of the a-ZIF retains the framework softness until it fractures at high strain. Based on the expansion data, we propose an empirical formula for super-soft materials, which is in line with available experimental data.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




