Phys. Rev. Lett. 89, 235501 (2002) [4 pages]Atomic Scale Mechanism of the Transformation of γ-Alumina to θ-AluminaReceived 17 April 2002; published 13 November 2002 γ-alumina is known to transform to θ-alumina and finally to α-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 γ- 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. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.235501
DOI:
10.1103/PhysRevLett.89.235501
PACS:
61.50.Ks, 63.70.+h, 64.60.–i, 64.70.Kb
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