-  Wuhan Institute of Technology [NORA names: China; Asia, East]
-  Wuhan University of Technology [NORA names: China; Asia, East]
-  Nanchang University [NORA names: China; Asia, East]
-  Zhengzhou University [NORA names: China; Asia, East]
-  Nano Center Indonesia, Jalan Raya PUSPIPTEK, South Tangerang, Banten, Indonesia
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.