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Migration of aluminum atoms in the transformation of γ− to θ−alumina
Please use this identifier to cite or link to this item:
http://hdl.handle.net/1860/1824
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| 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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