Article, 2023

Unveiling the amorphization of sodalite topology zeolitic imidazolate frameworks and zeolites by pressure and stress

Journal of the American Ceramic Society, ISSN 0002-7820, 1551-2916, Volume 106, 10, Pages 6117-6129, 10.1111/jace.19228

Contributors

Li, Neng 0000-0001-9633-6702 (Corresponding author) [1] [2] Shi, Zuhao 0000-0003-4886-0328 [2] Zhai, Shiming [3] Zhou, Nai Gen 0000-0003-4168-2637 [3] Zhang, Peng [4] Arramel, Arramel 0000-0003-4125-6099 [5] Bennett, Thomas Douglas 0000-0003-3717-3119 [6] Yue, Yuan-Zheng 0000-0002-6048-5236 [2] [7]

Affiliations

  1. [1] Wuhan Institute of Technology
    2. [NORA names: China; Asia, East];
  2. [2] Wuhan University of Technology
    3. [NORA names: China; Asia, East];
  3. [3] Nanchang University
    4. [NORA names: China; Asia, East];
  4. [4] Zhengzhou University
    5. [NORA names: China; Asia, East];
  5. [5] Nano Center Indonesia, Jalan Raya PUSPIPTEK, South Tangerang, Banten, Indonesia
    6. [NORA names: Indonesia; Asia, South];

Abstract

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.

Keywords

ZIF-8, amorphization, amorphization process, amorphous behavior, association, behavior, breakdown, changes, densification, development, disorders, dynamics simulations, elastic modulus, flexible porous materials, framework, imidazolate frameworks, materials, mechanical properties, mid-, modulus, molecular dynamics simulations, porous materials, pressure, process, properties, short-range disorder, short-range structure, simulation, sodalite, strain, strain behavior, stress, structure, topology, transformation, zeolite, zeolitic imidazolate framework, zeolitic imidazolate framework-8

Funders

  • National Natural Science Foundation of China
  • Chinese Academy of Sciences

Data Provider: Digital Science

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