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

Unveiling the amorphization of sodalite topology zeolitic imidazolate frameworks and zeolites by pressure and stress. Li, N., Shi, Z., Zhai, S., Zhou, N., Zhang, P., Arramel, A., Bennett, T. D., & Yue, Y. Journal of the American Ceramic Society, 106(10):6117–6129, October, 2023.

Paper doi abstract bibtex

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.

@article{liUnveilingAmorphizationSodalite2023,
	title = {Unveiling the amorphization of sodalite topology zeolitic imidazolate frameworks and zeolites by pressure and stress},
	volume = {106},
	issn = {0002-7820, 1551-2916},
	url = {https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.19228},
	doi = {10.1111/jace.19228},
	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.},
	language = {en},
	number = {10},
	urldate = {2026-06-22},
	journal = {Journal of the American Ceramic Society},
	author = {Li, Neng and Shi, Zuhao and Zhai, Shiming and Zhou, Naigen and Zhang, Peng and Arramel, Arramel and Bennett, Thomas Douglas and Yue, Yuanzheng},
	month = oct,
	year = {2023},
	pages = {6117--6129},
}

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