Intrinsic electrostatic effects in nanostructured ceramics

P. Nerikar, C. R. Stanek, S. R. Phillpot, Susan B. Sinnott, B. P. Uberuaga

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Using atomic-level calculations with empirical potentials, we have found that electrostatic dipoles can be created at grain boundaries formed from nonpolar surfaces of fluorite-structured materials. In particular, the Σ5 (310) / [001] symmetric tilt grain boundary reconstructs to break the symmetry in the atomic structure at the boundary, forming the dipole. This dipole results in an abrupt change in electrostatic potential across the boundary. In multilayered ceramics composed of stacks of grain boundaries, the change in electrostatic potential at the boundary results in profound electrostatic effects within the crystalline layers, the nature of which depends on the electrical boundary conditions. For open-circuit boundary conditions, layers with either high or low electrostatic potential are formed. By contrast, for short-circuit boundary conditions, electric fields can be created within each layer, the strength of which then depend on the thickness of the layers. These electrostatic effects have important consequences for the behavior of defects and dopants within these materials.

Original languageEnglish (US)
Article number064111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number6
DOIs
StatePublished - Feb 23 2010

Fingerprint

Electrostatics
ceramics
electrostatics
Grain boundaries
grain boundaries
Boundary conditions
boundary conditions
dipoles
Crystal atomic structure
Fluorspar
short circuits
Crystal symmetry
fluorite
atomic structure
Short circuit currents
Electric fields
Doping (additives)
Crystalline materials
Defects
electric fields

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Nerikar, P. ; Stanek, C. R. ; Phillpot, S. R. ; Sinnott, Susan B. ; Uberuaga, B. P. / Intrinsic electrostatic effects in nanostructured ceramics. In: Physical Review B - Condensed Matter and Materials Physics. 2010 ; Vol. 81, No. 6.
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Intrinsic electrostatic effects in nanostructured ceramics. / Nerikar, P.; Stanek, C. R.; Phillpot, S. R.; Sinnott, Susan B.; Uberuaga, B. P.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 6, 064111, 23.02.2010.

Research output: Contribution to journalArticle

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