First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces

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Article on first-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces. Nanoscale-resolved dielectric properties of polypropylene/metal-oxide (alumina, PbTiO₃) interfaces and of the corresponding surfaces are investigated via first-principles calculations.

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11 p.: ill.

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Yu, Liping; Ranjan, Vivek; Buongiorno Nardelli, Marco & Bernholc, Jerry October 30, 2009.

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Article on first-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces. Nanoscale-resolved dielectric properties of polypropylene/metal-oxide (alumina, PbTiO₃) interfaces and of the corresponding surfaces are investigated via first-principles calculations.

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11 p.: ill.

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Abstract: Nanoscale-resolved dielectric properties of polypropylene/metal-oxide (alumina, PbTiO₃) interfaces and of the corresponding surfaces are investigated via first-principles calculations. In order to ascertain the locality of the atomically resolved permittivity profiles, we propose a simple procedure to directly evaluate the real-space decay length of nonlocal effects in the dielectric susceptibility. Based on this decay length, the microscopic dielectric response is derived by using a convolution of rectangular and Gaussian filters as the averaging weight function. This procedure converges quickly to the bulk values in slabs of only moderate thicknesses, while providing atomic-layer-resolved permittivity profiles even in the presence of significant relaxations and surface structure. Our results show that (i) the surface-induced and interface-induced modifications to the dielectric permittivity in polymer/metal-oxide composites are localized to only a few atomic layers; (ii) the interface effects are mainly confined to the metal-oxide side; and (iii) metal-oxide particles larger than a few nanometers should retain the average macroscopic value of their bulk dielectric permittivities.

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  • Physical Review B, 2009, College Park: American Physical Society

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  • Publication Title: Physical Review B
  • Volume: 80
  • Issue: 16
  • Pages: 11
  • Peer Reviewed: Yes

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  • October 30, 2009

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  • Nov. 22, 2013, 10:18 a.m.

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Yu, Liping; Ranjan, Vivek; Buongiorno Nardelli, Marco & Bernholc, Jerry. First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces, article, October 30, 2009; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc234923/: accessed September 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.