ISSN:
1551-2916
Source:
Blackwell Publishing Journal Backfiles 1879-2005
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Critical to a fundamental understanding of the structureproperty relationships in ceramics is the ability to address the key issues of like-ion repulsion, partial occupancy, and composition at defect cores. Here, multiple scattering theory is used to produce a symmetry-projected, site-specific, density of states for defect structures observed experimentally in a SrTiO3 high-angle tilt grain boundary. The real space atomic clusters used in multiple scattering calculations do not rely heavily on symmetry, thus permitting the structural origins of particular features to be readily identified in low-symmetry systems. Results are compared directly with experimental electron energy loss spectra and give strong evidence for partial occupied columns of atoms at specific interface cores and the persistence of bulklike atomic correlations at the grain boundary.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1111/j.1151-2916.1997.tb02899.x
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