Unraveling the bond structure, porosity, and mechanical properties amorphous ZIF-4 and its topological equivalents: Large scale <i>ab initio</i> calculations. Shi, Z., Hartati, S., Arramel, A., & Li, N. APL Materials, 11(2):021103, February, 2023. ![Unraveling the bond structure, porosity, and mechanical properties amorphous ZIF-4 and its topological equivalents: Large scale <i>ab initio</i> calculations [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Four large-scale amorphous zeolite imidazolate frameworks (a-ZIFs) have been constructed based on the continuous random network model. Structural properties correlation (SPC) between the mechanical properties and structural order (short-range, mid-range, or long-range orders) of ZIFs samples have been investigated by well-defined density functional theory calculations. The results demonstrated the effect of short-range and mid-range local order on the mechanical properties of the a-ZIFs, respectively. By combining different metal nodes and organic ligands, the porosity of a-ZIFs can be dramatically changed, leading to changes in Young’s modulus and shear modulus. The most important, SPC between structural order and mechanical properties of a-ZIFs is established, which will pave the way to designing high-strength and toughness ZIF-based glass.
@article{shiUnravelingBondStructure2023,
title = {Unraveling the bond structure, porosity, and mechanical properties amorphous {ZIF}-4 and its topological equivalents: {Large} scale \textit{ab initio} calculations},
volume = {11},
issn = {2166-532X},
shorttitle = {Unraveling the bond structure, porosity, and mechanical properties amorphous {ZIF}-4 and its topological equivalents},
url = {https://pubs.aip.org/apm/article/11/2/021103/2870874/Unraveling-the-bond-structure-porosity-and},
doi = {10.1063/5.0139208},
abstract = {Four large-scale amorphous zeolite imidazolate frameworks (a-ZIFs) have been constructed based on the continuous random network model. Structural properties correlation (SPC) between the mechanical properties and structural order (short-range, mid-range, or long-range orders) of ZIFs samples have been investigated by well-defined density functional theory calculations. The results demonstrated the effect of short-range and mid-range local order on the mechanical properties of the a-ZIFs, respectively. By combining different metal nodes and organic ligands, the porosity of a-ZIFs can be dramatically changed, leading to changes in Young’s modulus and shear modulus. The most important, SPC between structural order and mechanical properties of a-ZIFs is established, which will pave the way to designing high-strength and toughness ZIF-based glass.},
language = {en},
number = {2},
urldate = {2026-06-22},
journal = {APL Materials},
author = {Shi, Zuhao and Hartati, Sri and Arramel, Arramel and Li, Neng},
month = feb,
year = {2023},
pages = {021103},
}
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