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:
The atomic and electronic structures of kappa-Al2O3 are determined using theoretical first-principles techniques based on density-functional theory (DFT), plane waves, and pseudopotentials. The obtained structure is confirmed by analysis of powder X-ray diffraction data. The structure is orthorhombic with oxygen ions in close-packed ABAC stacking and aluminum ions occupying both tetrahedral (1/4) and octahedral (3/4) interstitial sites. A growth model for chemical vapor deposition of kappa-Al2O3 is proposed based on the atomic structure. Calculated electronic structure and charge density yield a band gap of 5.3 eV and a high ionic character of the bonds. The study shows the applicability of DFT-based methods to complex and metastable materials.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1111/j.1151-2916.1999.tb01926.x
