DOI: 10.1002/adma.201704380. High‐Throughput Phase‐Field Design of High‐Energy‐Density Polymer Nanocomposites

High‐Throughput Phase‐Field Design of High‐Energy‐Density Polymer Nanocomposites

10.1002/adma.201704380

Crossref journal-article

Wiley

Advanced Materials (311)

Abstract

AbstractUnderstanding the dielectric breakdown behavior of polymer nanocomposites is crucial to the design of high‐energy‐density dielectric materials with reliable performances. It is however challenging to predict the breakdown behavior due to the complicated factors involved in this highly nonequilibrium process. In this work, a comprehensive phase‐field model is developed to investigate the breakdown behavior of polymer nanocomposites under electrostatic stimuli. It is found that the breakdown strength and path significantly depend on the microstructure of the nanocomposite. The predicted breakdown strengths for polymer nanocomposites with specific microstructures agree with existing experimental measurements. Using this phase‐field model, a high throughput calculation is performed to seek the optimal microstructure. Based on the high‐throughput calculation, a sandwich microstructure for PVDF–BaTiO3 nanocomposite is designed, where the upper and lower layers are filled with parallel nanosheets and the middle layer is filled with vertical nanofibers. It has an enhanced energy density of 2.44 times that of the pure PVDF polymer. The present work provides a computational approach for understanding the electrostatic breakdown, and it is expected to stimulate future experimental efforts on synthesizing polymer nanocomposites with novel microstructures to achieve high performances.

Bibliography

Shen, Z., Wang, J., Lin, Y., Nan, C., Chen, L., & Shen, Y. (2017). HighâThroughput PhaseâField Design of HighâEnergyâDensity Polymer Nanocomposites. Advanced Materials, 30(2). Portico.

Authors 6

Zhong‐Hui Shen (first)
Jian‐Jun Wang (additional)
Yuanhua Lin (additional)
Ce‐Wen Nan (additional)
Long‐Qing Chen (additional)
Yang Shen (additional)

References 48 Referenced 315

10.1016/j.pmatsci.2011.08.001
10.1021/ma2024057
10.1021/jz501831q
10.1021/acs.chemrev.5b00495
10.1146/annurev-matsci-070214-021017
10.1557/mrs.2015.199
10.1109/TED.2003.815141
10.1002/adfm.201303684
10.1039/c2jm32579a
10.1111/jace.12338
10.1039/C2TA00948J
10.1021/nl3037273
10.1039/C4NR00703D
10.1002/adma.201503881
10.1021/nn9006412
10.1021/acsami.5b00555
10.1002/adfm.201501070
10.1126/science.1127798
10.1002/adma.201301752
10.1038/ncomms3845
10.1002/polb.22337
10.1063/1.3624660
10.1063/1.4906567
10.1007/BF01157550
10.1007/BF02403234
10.1016/j.cma.2010.04.011
10.1103/PhysRevLett.87.115701
10.1103/PhysRevLett.96.015502
{'key': 'e_1_2_5_29_1', 'first-page': '3625', 'volume': '77', 'author': 'Kuhn C.', 'year': '2010', 'journal-title': 'Eng. React. Mech.'} / Eng. React. Mech. by Kuhn C. (2010)
10.1016/j.actamat.2009.01.012
10.1016/S0010-4655(97)00115-X
10.1021/acsami.5b06480
10.1039/C5RA07932B
10.1039/C4EE02962C
10.1002/adma.201402106
10.1038/nature14647
10.1002/adma.201404101
10.1038/npjcompumats.2015.7
10.1002/adma.201404591
10.1073/pnas.1603792113
10.1016/j.nanoen.2015.10.003
10.1039/C6TA02186G
10.1039/c3ta11886j
10.1002/adma.201503186
10.1039/C6EE03190K
10.1021/am404556c
10.1016/j.actamat.2013.08.055
10.1016/j.actamat.2016.03.069

Dates

Type	When
Created	7 years, 9 months ago (Nov. 22, 2017, 2:42 a.m.)
Deposited	1 year, 11 months ago (Sept. 15, 2023, 10:19 p.m.)
Indexed	6 days, 7 hours ago (Aug. 23, 2025, 9:19 p.m.)
Issued	7 years, 9 months ago (Nov. 22, 2017)
Published	7 years, 9 months ago (Nov. 22, 2017)
Published Online	7 years, 9 months ago (Nov. 22, 2017)
Published Print	7 years, 7 months ago (Jan. 1, 2018)

Funders 2

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards3
1. 51532003
2. 51625202
3. 51572141
Air Force Office of Scientific Research 10.13039/100000181
Region: Americas
gov (National government)
Labels4
1. AF Office of Scientific Research
2. US Air Force Office of Scientific Research
3. United States Air Force Office of Scientific Research
4. AFOSR

BibTeX

@article{Shen_2017, title={High‐Throughput Phase‐Field Design of High‐Energy‐Density Polymer Nanocomposites}, volume={30}, ISSN={1521-4095}, url={http://dx.doi.org/10.1002/adma.201704380}, DOI={10.1002/adma.201704380}, number={2}, journal={Advanced Materials}, publisher={Wiley}, author={Shen, Zhong‐Hui and Wang, Jian‐Jun and Lin, Yuanhua and Nan, Ce‐Wen and Chen, Long‐Qing and Shen, Yang}, year={2017}, month=nov }

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