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Article Dans Une Revue Nature Communications Année : 2024

Unconventional mechanical and thermal behaviours of MOF CALF-20


Abstract CALF-20 was recently identified as a benchmark sorbent for CO 2 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.



Dates et versions

hal-04588380 , version 1 (27-05-2024)



Dong Fan, Supriyo Naskar, Guillaume Maurin. Unconventional mechanical and thermal behaviours of MOF CALF-20. Nature Communications, 2024, 15 (1), pp.3251. ⟨10.1038/s41467-024-47695-6⟩. ⟨hal-04588380⟩
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