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Ab initio modelling of interfaces in nanocomposites for high voltage insulation
KTH, School of Electrical Engineering and Computer Science (EECS), Electrical Engineering, Electromagnetic Engineering.ORCID iD: 0000-0001-6487-8400
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Dielectric nanocomposite materials have been experimentally proven to have properties that are beneficial in applications for efficient energy transport. However, today there are still no empirical models or rules that can predict the performance of a certain combination of materials in the nanocomposite, and there are also no definitive explanations of their dielectric behavior. A deeper understanding of the phenomena behind these materials' response to an applied electric field can open new possibilities for improvement of the insulating properties of nanocomposites.

The goal of this work is to locate the key processes that are responsible for dielectric performance. The methodology of the study is based on ab initio technology, that relies solely on the knowledge of chemical and structural composition of the material. In this work, the charge-related properties of nanocomposite interfaces are studied. The primary material of the study is chosen to be polyethylene-based composite with magnesium oxide nanoparticles.

The impact of the nanoparticle crystal surface termination and its silane treatment on the electronic structure of the interface between MgO and polyethylene are investigated here. Moreover, the effects of presence of carboxyl defect and water molecule near the interface are considered in this work as well.

Based on the calculated electronic structure data, a model for charge dynamics is proposed. The model explains mechanisms for conductivity and space charge reduction in nanocomposites, but also predicts an increase in thermal stress and susceptibility for chemical defects. It is suggested here that the suppression mechanisms for space charge and conductivity in nanocomposites are inherently unstable and can also accelerate material aging.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2018. , p. 67
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
URN: urn:nbn:se:kth:diva-225964ISBN: 978-91-7729-743-7 (print)OAI: oai:DiVA.org:kth-225964DiVA, id: diva2:1197042
Public defence
2018-05-04, E3, Osquars backe 14, Stockholm, 13:00 (English)
Opponent
Supervisors
Funder
Swedish Energy Agency, 36151SweGRIDS - Swedish Centre for Smart Grids and Energy Storage
Note

QC 20180413

Available from: 2018-04-13 Created: 2018-04-11 Last updated: 2022-10-14Bibliographically approved
List of papers
1. ZnO-polyethylene interface: Band alignment
Open this publication in new window or tab >>ZnO-polyethylene interface: Band alignment
2017 (English)In: Proceedings of the International Symposium on Electrical Insulating Materials, Institute of Electrical Engineers of Japan , 2017, Vol. 1, p. 363-365Conference paper, Published paper (Refereed)
Abstract [en]

Zinc oxide-polyethylene nanocomposites have a potential to be used for high voltage insulation. Here, we investigate electronic properties of zinc oxide-polyethylene interface using density functional theory. Interface states up to 1 eV below conduction band edge are found in polyethylene. Our results suggest that the energy bands of ZnO and polyethylene align to comply with vacuum level equality. We use our findings to establish mechanisms of band alignment at the interfaces between polyethylene and crystal materials.

Place, publisher, year, edition, pages
Institute of Electrical Engineers of Japan, 2017
Keywords
Electronic properties, Nanocomposites, Polyethylene, Traps, Zinc oxide
National Category
Other Chemistry Topics
Identifiers
urn:nbn:se:kth:diva-224298 (URN)10.23919/iseim.2017.8088760 (DOI)000428288000082 ()2-s2.0-85041858012 (Scopus ID)9784886860996 (ISBN)
Conference
2017 International Symposium on Electrical Insulating Materials, ISEIM 2017, Toyohashi Chamber of Commerce and Industry, Toyohashi, Japan, 11 September 2017 through 15 September 2017
Funder
Swedish Foundation for Strategic Research Swedish National Infrastructure for Computing (SNIC)SweGRIDS - Swedish Centre for Smart Grids and Energy Storage
Note

QC 20180315

Available from: 2018-03-15 Created: 2018-03-15 Last updated: 2024-03-15Bibliographically approved
2. Impact of interfacial structure on charge dynamics in nanocomposite dielectrics
Open this publication in new window or tab >>Impact of interfacial structure on charge dynamics in nanocomposite dielectrics
(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-226302 (URN)
Note

QC 20180416

Available from: 2018-04-16 Created: 2018-04-16 Last updated: 2022-06-26Bibliographically approved
3. Communication: Band bending at the interface in polyethylene-MgO nanocomposite dielectric
Open this publication in new window or tab >>Communication: Band bending at the interface in polyethylene-MgO nanocomposite dielectric
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, no 5, article id 051101Article in journal (Refereed) Published
Abstract [en]

Polymer nanocomposite dielectrics are promising materials for electrical insulation in high voltage applications. However, the physics behind their performance is not yet fully understood. We use density functional theory to investigate the electronic properties of the interfacial area in magnesium oxide-polyethylene nanocomposite. Our results demonstrate polyethylene conduction band matching with conduction bands of different surfaces of magnesium oxide. Such band bending results in long range potential wells of up to 2.6 eV deep. Furthermore, the fundamental influence of silicon treatment on magnesium oxide surface properties is assessed. We report a reduction of the surface-induced states at the silicon-treated interface. The simulations provide information used to propose a new model for charge trapping in nanocomposite dielectrics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2017
National Category
Physical Sciences Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-205086 (URN)10.1063/1.4975318 (DOI)000394576600001 ()28178802 (PubMedID)2-s2.0-85011805328 (Scopus ID)
Note

Correction in: Journal of Chemical Physics, vol. 146, issue. 8, DOI: 10.1063/1.4977572, WOS 000395901000053

QC 20170626

Available from: 2017-06-26 Created: 2022-09-21 Last updated: 2022-10-14Bibliographically approved

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