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Atomic scale mechanism of the transformation of γ-alumina to θ-alumina
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http://hdl.handle.net/1860/1802
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| Title: | Atomic scale mechanism of the transformation of γ-alumina to θ-alumina |
| Authors: | Cai, Shu-Hui
Rashkeev, Sergey N.
Pantelides, Sokrates T.
Sohlberg, Karl |
| Issue Date: | Dec-2002 |
| Publisher: | American Physical Society |
| Citation: | Physical Review Letters, 89: pp. 235501-1 - 235501-4. |
| Abstract: | y-alumina is known to transform to θ-alumina and finally to a-alumina upon thermal treatment with
a catastrophic loss of porosity and catalytic activity. First-principles calculations were performed to
investigate the atomic scale mechanism of the y- to θ-alumina transformation. The transformation
pathways between the two different forms have been mapped out and identified as a sequence of Al
cation migrations. Different possible Al migration paths may be responsible for the experimentally
observed formation of domains and twins in θ-alumina. The estimated temperature dependence of the
conversion rate is in excellent agreement with the experimental transformation temperature. |
| URI: | http://hdl.handle.net/1860/1802 |
| Appears in Collections: | Faculty Research and Publications (Chemistry)
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