Intrinsic electrostatic effects in nanostructured ceramics
- Los Alamos National Laboratory
Using empirical potentials, we have found that electrostatic dipoles can be created at grain boundaries formed from non-polar surfaces of fluorite-structured materials. In particular, the {Sigma}5(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 electrostatic 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 depends on the thickness of the layers. These electrostatic effects may have important consequences for the behavior of defects and dopants within these materials and offer the possibility of interesting technological applications.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 972770
- Report Number(s):
- LA-UR-09-06623; LA-UR-09-6623; TRN: US201006%%215
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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