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      Liquid metal interface mechanochemistry disentangles energy density and biaxial stretchability tradeoff in composite capacitor film

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          Abstract

          Dielectric polymer composites for film capacitors have advanced significantly in recent decades, yet their practical implementation in industrial-scale, thin-film processing faces challenges, particularly due to limited biaxial stretchability. Here, we introduce a mechanochemical solution that applies liquid metal onto rigid dielectric fillers (e.g. boron nitride), dramatically transforming polymer-filler interface characteristics. This approach significantly reduces modulus mismatch and stress concentration at the interface region, enabling polypropylene composites to achieve biaxial stretching ratio up to 450 × 450%. Furthermore, liquid metal integration enhances boron nitride’s dielectric polarization while maintaining inherent insulation, producing high-dielectric-constant, low-loss films. These films, only microns thick yet quasi square meters in area, achieve a 55% increase in energy density over commercial biaxially-oriented polypropylene (from 2.9 to 4.5 J cm −3 at 550 MV/m), keeping 90% discharge efficiency. Coupled with improved thermal conductivity, durability, and device capacitance, this distinctive interface engineering approach makes these composites promising for high-performance film capacitors.

          Abstract

          This study reports a mechanochemical solution that applies liquid metal on rigid dielectric fillers to transforming polymer-filler interface properties. It disentangles energy density and biaxial stretchability tradeoff in composite capacitor films.

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          Generalized Gradient Approximation Made Simple

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            Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

            A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly parameterized by including damped atom-pairwise dispersion corrections of the form C(6) x R(-6). A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several common density functionals (BLYP, PBE, TPSS, B3LYP) are reported. The new functional is tested in comparison with other GGAs and the B3LYP hybrid functional on standard thermochemical benchmark sets, for 40 noncovalently bound complexes, including large stacked aromatic molecules and group II element clusters, and for the computation of molecular geometries. Further cross-validation tests were performed for organometallic reactions and other difficult problems for standard functionals. In summary, it is found that B97-D belongs to one of the most accurate general purpose GGAs, reaching, for example for the G97/2 set of heat of formations, a mean absolute deviation of only 3.8 kcal mol(-1). The performance for noncovalently bound systems including many pure van der Waals complexes is exceptionally good, reaching on the average CCSD(T) accuracy. The basic strategy in the development to restrict the density functional description to shorter electron correlation lengths scales and to describe situations with medium to large interatomic distances by damped C(6) x R(-6) terms seems to be very successful, as demonstrated for some notoriously difficult reactions. As an example, for the isomerization of larger branched to linear alkanes, B97-D is the only DF available that yields the right sign for the energy difference. From a practical point of view, the new functional seems to be quite robust and it is thus suggested as an efficient and accurate quantum chemical method for large systems where dispersion forces are of general importance. Copyright 2006 Wiley Periodicals, Inc.
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              From molecules to solids with the DMol[sup 3] approach

              B Delley (2000)
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                Author and article information

                Contributors
                kaiwu@scu.edu.cn
                qiangfu@scu.edu.cn
                Journal
                Nat Commun
                Nat Commun
                Nature Communications
                Nature Publishing Group UK (London )
                2041-1723
                6 September 2024
                6 September 2024
                2024
                : 15
                : 7817
                Affiliations
                [1 ]College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering, Sichuan University, ( https://ror.org/011ashp19) Chengdu, 610065 China
                [2 ]Materials Science and Engineering Program and Walker Department of Mechanical Engineering, The University of Texas at Austin, ( https://ror.org/00hj54h04) Austin, TX 78712 USA
                Author information
                http://orcid.org/0000-0002-7057-0442
                http://orcid.org/0000-0002-5191-3315
                Article
                52234
                10.1038/s41467-024-52234-4
                11379682
                39242564
                403dbc4b-c107-4bf0-9857-8854080010bf
                © The Author(s) 2024

                Open Access This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License, which permits any non-commercial use, sharing, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if you modified the licensed material. You do not have permission under this licence to share adapted material derived from this article or parts of it. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by-nc-nd/4.0/.

                History
                : 14 February 2024
                : 30 August 2024
                Funding
                Funded by: FundRef https://doi.org/10.13039/501100001809, National Natural Science Foundation of China (National Science Foundation of China);
                Award ID: 52103091
                Award Recipient :
                Categories
                Article
                Custom metadata
                © Springer Nature Limited 2024

                Uncategorized
                materials for energy and catalysis,materials for devices
                Uncategorized
                materials for energy and catalysis, materials for devices

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