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Unconventional mechanical and thermal behaviours of MOF CALF-20

Author

Listed:
  • Dong Fan

    (ENSCM
    Chongqing Jiaotong University)

  • Supriyo Naskar

    (ENSCM)

  • Guillaume Maurin

    (ENSCM)

Abstract

CALF-20 was recently identified as a benchmark sorbent for CO2 capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this study, we developed a general-purpose machine-learned potential (MLP) for the CALF-20 MOF framework that predicts the thermodynamic and mechanical properties of the structure at finite temperatures within first-principles accuracy. Interestingly, CALF-20 was demonstrated to exhibit both negative area compression and negative thermal expansion. Most strikingly, upon application of the tensile strain along the [001] direction, CALF-20 was shown to display a distinct two-step elastic deformation behaviour, unlike typical MOFs that undergo plastic deformation after elasticity. Furthermore, this MOF was shown to exhibit a fracture strain of up to 27% along the [001] direction at room temperature comparable to that of MOF glasses. These abnormal thermal and mechanical properties make CALF-20 as attractive material for flexible and stretchable electronics and sensors.

Suggested Citation

  • Dong Fan & Supriyo Naskar & Guillaume Maurin, 2024. "Unconventional mechanical and thermal behaviours of MOF CALF-20," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-47695-6
    DOI: 10.1038/s41467-024-47695-6
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    References listed on IDEAS

    as
    1. Weizhao Cai & Andrzej Katrusiak, 2014. "Giant negative linear compression positively coupled to massive thermal expansion in a metal–organic framework," Nature Communications, Nature, vol. 5(1), pages 1-8, September.
    2. Maarten Jaspers & Matthew Dennison & Mathijs F. J. Mabesoone & Frederick C. MacKintosh & Alan E. Rowan & Paul H. J. Kouwer, 2014. "Ultra-responsive soft matter from strain-stiffening hydrogels," Nature Communications, Nature, vol. 5(1), pages 1-8, December.
    3. Chao Jiang & Srivilliputhur G. Srinivasan, 2013. "Unexpected strain-stiffening in crystalline solids," Nature, Nature, vol. 496(7445), pages 339-342, April.
    4. Wenjing Meng & Shun Kondo & Takuji Ito & Kazuki Komatsu & Jenny Pirillo & Yuh Hijikata & Yuichi Ikuhara & Takuzo Aida & Hiroshi Sato, 2021. "An elastic metal–organic crystal with a densely catenated backbone," Nature, Nature, vol. 598(7880), pages 298-303, October.
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