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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2312.04116 |
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| _version_ | 1866913326936621056 |
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| author | Fan, Dong Naskar, Supriyo Maurin, Guillaume |
| author_facet | Fan, Dong Naskar, Supriyo Maurin, Guillaume |
| contents | CALF-20 was recently identified as a novel 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 behavior, unlike typical MOFs that undergo plastic deformation after elasticity. Furthermore, this MOF was shown to exhibit a spectacular 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_04116 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Unconventional mechanical and thermal behaviors of MOF CALF-20 Fan, Dong Naskar, Supriyo Maurin, Guillaume Materials Science Computational Physics CALF-20 was recently identified as a novel 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 behavior, unlike typical MOFs that undergo plastic deformation after elasticity. Furthermore, this MOF was shown to exhibit a spectacular 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. |
| title | Unconventional mechanical and thermal behaviors of MOF CALF-20 |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2312.04116 |