Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy
Abstract
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. Here, 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.
- Authors:
-
[1];
[2];
[1];
[1]
- Univ. of Missouri – Kansas City, Kansas City, MO (United States)
- Wuhan Univ. of Technology, Wuhan (People's Republic of China)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, San Diego, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1543798
- Grant/Contract Number:
- AC03-76SF00098
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP (Print)
- Additional Journal Information:
- Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 46; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Chemistry; Physics
Citation Formats
Adhikari, Puja, Li, Neng, Rulis, Paul, and Ching, Wai -Yim. Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy. United States: N. p., 2018.
Web. doi:10.1039/c8cp05610b.
Adhikari, Puja, Li, Neng, Rulis, Paul, & Ching, Wai -Yim. Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy. United States. doi:10.1039/c8cp05610b.
Adhikari, Puja, Li, Neng, Rulis, Paul, and Ching, Wai -Yim. Thu .
"Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy". United States. doi:10.1039/c8cp05610b. https://www.osti.gov/servlets/purl/1543798.
@article{osti_1543798,
title = {Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy},
author = {Adhikari, Puja and Li, Neng and Rulis, Paul and Ching, Wai -Yim},
abstractNote = {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. Here, 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.},
doi = {10.1039/c8cp05610b},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 46,
volume = 20,
place = {United States},
year = {2018},
month = {10}
}
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