High-throughput data-driven interface design of high-energy-density polymer nanocomposites
Understanding the interface effect in dielectric nanocomposites is crucial to the enhancement of their performance. In this work, a data-driven interface design strategy based on high-throughput phase-field simulations is developed to study the interface effect and then optimize the permittivity and...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-09-01
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| Series: | Journal of Materiomics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847819302862 |
| _version_ | 1797711548396863488 |
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| author | Zhong-Hui Shen Yang Shen Xiao-Xing Cheng Han-Xing Liu Long-Qing Chen Ce-Wen Nan |
| author_facet | Zhong-Hui Shen Yang Shen Xiao-Xing Cheng Han-Xing Liu Long-Qing Chen Ce-Wen Nan |
| author_sort | Zhong-Hui Shen |
| collection | DOAJ |
| description | Understanding the interface effect in dielectric nanocomposites is crucial to the enhancement of their performance. In this work, a data-driven interface design strategy based on high-throughput phase-field simulations is developed to study the interface effect and then optimize the permittivity and breakdown strength of nanocomposites. Here, we use two microscopic features that are closely related to the macroscopic dielectric properties, the thickness and permittivity of the interface phases, to evaluate the role of interfaces in experimental configuration, and thus provide quantitative design schemes for the interfacial phases. Taking the polyvinyl difluoride (PVDF)BaTiO3 nanocomposite as an example, the calculation results demonstrate that the interfacial polarization could account for up to 83.6% of the increase in the experimentally measured effective permittivity of the nanocomposite. Based on the interface optimized strategy, a maximum enhancement of ∼156% in the energy density could be achieved by introducing an interface phase with d/r = 0.55 and εinterface/εfiller=0.036, compared to the pristine nanocomposite. Overall, the present work not only provides fundamental understanding of the interface effect in dielectric nanocomposites, but also establishes a powerful data-driven interface design framework for such materials that could also be easily generalized and applied to study interface issues in other functional nanocomposites, such as solid electrolytes and thermoelectrics. |
| first_indexed | 2024-03-12T07:08:35Z |
| format | Article |
| id | doaj.art-e217db00ec6a4ab89c5f25d201ec5384 |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T07:08:35Z |
| publishDate | 2020-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj.art-e217db00ec6a4ab89c5f25d201ec53842023-09-02T23:19:11ZengElsevierJournal of Materiomics2352-84782020-09-0163573581High-throughput data-driven interface design of high-energy-density polymer nanocompositesZhong-Hui Shen0Yang Shen1Xiao-Xing Cheng2Han-Xing Liu3Long-Qing Chen4Ce-Wen Nan5State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Center of Smart Materials and Devices, Wuhan University of Technology, Wuhan, 430070, China; Corresponding author.School of Materials Science and Engineering, State Key Lab of New Ceramics and Fine Processing, Tsinghua University, Beijing, 100084, ChinaDepartment of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, United StatesState Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Center of Smart Materials and Devices, Wuhan University of Technology, Wuhan, 430070, ChinaDepartment of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, United StatesSchool of Materials Science and Engineering, State Key Lab of New Ceramics and Fine Processing, Tsinghua University, Beijing, 100084, ChinaUnderstanding the interface effect in dielectric nanocomposites is crucial to the enhancement of their performance. In this work, a data-driven interface design strategy based on high-throughput phase-field simulations is developed to study the interface effect and then optimize the permittivity and breakdown strength of nanocomposites. Here, we use two microscopic features that are closely related to the macroscopic dielectric properties, the thickness and permittivity of the interface phases, to evaluate the role of interfaces in experimental configuration, and thus provide quantitative design schemes for the interfacial phases. Taking the polyvinyl difluoride (PVDF)BaTiO3 nanocomposite as an example, the calculation results demonstrate that the interfacial polarization could account for up to 83.6% of the increase in the experimentally measured effective permittivity of the nanocomposite. Based on the interface optimized strategy, a maximum enhancement of ∼156% in the energy density could be achieved by introducing an interface phase with d/r = 0.55 and εinterface/εfiller=0.036, compared to the pristine nanocomposite. Overall, the present work not only provides fundamental understanding of the interface effect in dielectric nanocomposites, but also establishes a powerful data-driven interface design framework for such materials that could also be easily generalized and applied to study interface issues in other functional nanocomposites, such as solid electrolytes and thermoelectrics.http://www.sciencedirect.com/science/article/pii/S2352847819302862InterfacePolymer nanocompositesEnergy storageData-drivenPhase-field simulation |
| spellingShingle | Zhong-Hui Shen Yang Shen Xiao-Xing Cheng Han-Xing Liu Long-Qing Chen Ce-Wen Nan High-throughput data-driven interface design of high-energy-density polymer nanocomposites Journal of Materiomics Interface Polymer nanocomposites Energy storage Data-driven Phase-field simulation |
| title | High-throughput data-driven interface design of high-energy-density polymer nanocomposites |
| title_full | High-throughput data-driven interface design of high-energy-density polymer nanocomposites |
| title_fullStr | High-throughput data-driven interface design of high-energy-density polymer nanocomposites |
| title_full_unstemmed | High-throughput data-driven interface design of high-energy-density polymer nanocomposites |
| title_short | High-throughput data-driven interface design of high-energy-density polymer nanocomposites |
| title_sort | high throughput data driven interface design of high energy density polymer nanocomposites |
| topic | Interface Polymer nanocomposites Energy storage Data-driven Phase-field simulation |
| url | http://www.sciencedirect.com/science/article/pii/S2352847819302862 |
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