Calculated Structures and Energies of Grain Boundaries in α‐Al<sub>2</sub>O<sub>3</sub>

Kenway, Philip R.

doi:10.1111/j.1151-2916.1994.tb07002.x

Cited by 68 publications

(35 citation statements)

References 31 publications

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“…The systematic knowledge of the CSL boundaries is therefore useful in understanding the atomic and electronic structure that governs macroscopic properties originating from boundary regions. For metal oxides, CSL boundaries have been investigated both experimentally 4-10 and theoretically [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] in order to elucidate the atomic structure. Recently, the electronic structure has been revealed for some CSL boundaries likewise.…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of symmetric tilt boundaries in ZnO

et al. 2001

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The atomic and electronic structure of the ͓0001͔/(1 2 3 0) ⌺ϭ7 symmetric tilt boundary in ZnO has been investigated by an ab initio plane-wave pseudopotential method within the local-density approximation. Two types of equilibrium geometries are obtained with similar boundary energies. Atomic arrangement is largely reconstructed to vanish dangling bonds in one configuration, whereas the other shows small bond distortion but has dangling bonds at the boundary core. The balance between the energies for deforming atomic arrangements and vanishing dangling bonds should be significant in determining the boundary energies. The electronic structure of the grain boundaries is discussed with a special interest in the relationship with the bond disorder. Owing to the bond distortion and/or the presence of the dangling bonds, localized states form mainly at the lower valence band and the bottom of the upper valence band. On the other hand, the electronic states in the vicinity of the band gap are not significantly affected by the bond disorder. Deep electronic states are not generated in the band gap even for the configuration with dangling bonds. This behavior can be generally explained by the band structure intrinsic to ZnO.

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Section: Introductionmentioning

confidence: 99%

Ab initiostudy of symmetric tilt boundaries in ZnO

et al. 2001

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“…In order to understand the interface properties at the atomic scale, numerous theoretical studies have been carried out, focusing mostly on well defined, typically 10 highly ordered boundaries, which can be modelled easily with periodic boundary conditions and relatively small supercells [4,5,8,6,7,9,10,11,12]. More recently, the ionic transport has been addressed by calculating migration barriers of oxygen vacancies in Al 2 O 3 grain boundaries [13,14].…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of Σ7 grain boundaries in α-Al2O3

et al. 2015

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“…Polycrystalline alumina contains a variety of grain boundaries with different orientations except for highly oriented ceramic by aligning processing techniques. These grains have partially random boundaries, and partially formed coincidence boundaries with lower energy structures [19,22]. The present TEM study shows no significant differences at grain boundaries between the aluminas synthesized by MM heating and the conventional method.…”

Section: Resultsmentioning

confidence: 43%

“…This was corroborated by the EDS data, which confirmed that there were no impurities at the grain boundaries because these alumina specimens were synthesized with a high-purity raw material and no additive. The relationship between the mechanical properties and the atomic structure at the grain boundaries of alumina has been investigated [18,19]. The microscopic nature of the grain boundary has been investigated successfully using alumina bicrystals [20][21][22].…”

Section: Resultsmentioning

confidence: 99%