2023/12/07 by Dong Fan, Supriyo Naskar, Guillaume Maurin · 1 voice
Chemistry · Materials Science · Physics and Astronomy · #Anatomy #Composite material #Compression (physics) #Deformation (meteorology) #Elasticity (physics) #Materials science #Metal-Organic Frameworks: Synthesis and Applications #Nanotechnology #Strain (injury) #Thermal #Thermal Expansion and Ionic Conductivity #Thermal expansion #Thermal properties of materials #Thermodynamics #Ultimate tensile strength #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1038/s41467-024-47695-6
arxiv published 2023/12/07 · arxiv updated 2023/12/07 · openalex publication_date 2024/04/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29
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.