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Please use this identifier to cite or link to this item: http://hdl.handle.net/1860/1824

Title: Migration of aluminum atoms in the transformation of γ− to θ−alumina
Authors: Cai, Shu-Hui
Sohlberg, Karl
Issue Date: 2002
Publisher: Materials Research Society
Citation: 2002 MRS Spring Proceedings, 731, pp. W3.6.1 - W3.6.6.
Abstract: γ− and θ−alumina are two metastable phases of aluminum oxide observed along the thermal dehydration sequence of boehmite before conversion to the final product α−alumina. The transformation from γ− to θ−alumina was studied by using Al16O24 cells. Motion of some Al atoms from their γ−alumina positions to new positions and no O motions result in an approximate structure that, upon relaxation by first-principles calculations, becomes the known θ−alumina structure. Total-energy calculations along the paths of the atomic motions have been used to map out transformation pathways. The model accurately predicts experimentally observed domain boundaries in θ−alumina and the γ− to θ−alumina conversion rate.
URI: http://hdl.handle.net/1860/1824
Appears in Collections:Faculty Research and Publications (Chemistry)

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