Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses

Theany To, Søren Strandskov Sørensen, Yuanzheng Yue, Morten Mattrup Smedskjær*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

15 Citations (Scopus)

Abstract

Understanding of the fracture mechanism of metal-organic framework glasses remains limited. Using reactive molecular dynamics simulations, we here find that three zeolitic imidazolate framework glasses exhibit pronounced nanoductility upon fracture. This fracture behavior is confirmed by fracture toughness predictions. The results indicate that a model based on a purely brittle fracture significantly underestimates the simulated fracture toughness. We ascribe the nanoductility to a Zn-N bond switching mechanism, which is found to be more pronounced for smaller organic linkers. Thus, this study provides insights into the fracture mechanism of the low-toughness, yet nanoductile metal-organic framework glasses.

Original languageEnglish
JournalDalton Transactions
Volume50
Issue number18
Pages (from-to)6126-6132
Number of pages7
ISSN1477-9226
DOIs
Publication statusPublished - 30 Mar 2021

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