Unveiling the amorphization of sodalite topology zeolitic imidazolate frameworks and zeolites by pressure and stress |
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| Authors: | Neng Li Zuhao Shi Shiming Zhai Naigen Zhou Peng Zhang Arramel Arramel Thomas Douglas Bennett Yuanzheng Yue |
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| Affiliation: | 1. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China;2. School of Materials Science and Engineering, Nanchang University, Nanchang, Jiangxi, China;3. State Center for International Cooperation on Designer Low-Carbon & Environmental Materials (CDLCEM), School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, Henan, China;4. Nano Center Indonesia, Jalan Raya PUSPIPTEK, South Tangerang, Banten, Indonesia;5. Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK |
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| Abstract: | As a flexible porous material, the amorphous behavior of zeolitic imidazolate framework-8 (ZIF-8) has garnered considerable interest. However, the association between its strain behavior and topology has not yet been exhaustively studied computationally. We perform molecular dynamic simulations on both ZIF-8 and its topological silicate isomer sodalite (SOD) to investigate the pressure-induced development of the mid- and short-range structures. We find that both ZIF-8 and SOD undergo two successive transformations. The first is the amorphization process, which is characterized by the breakdown of the mid-range structure without a significant change in the elastic modulus. The other type of densification involves a change in the short-range structure, during which the mechanical properties are improved as the short-range disorder increases. |
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| Keywords: | amorphization density functional theory high pressure high stress SOD ZIF-8 |
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