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Atomic scale mechanism of the transformation of γ-alumina to θ-alumina
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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.
|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.|
|Appears in Collections:||Faculty Research and Publications (Chemistry)|
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