Atomic Scale Mechanism of the Transformation of γ-Alumina to θ-Alumina

Shu-Hui Cai, Sergey N. Rashkeev, Sokrates T. Pantelides, and Karl Sohlberg
Phys. Rev. Lett. 89, 235501 – Published 13 November 2002

Abstract

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.

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  • Received 17 April 2002

DOI:https://doi.org/10.1103/PhysRevLett.89.235501

©2002 American Physical Society

Authors & Affiliations

Shu-Hui Cai1,2, Sergey N. Rashkeev3, Sokrates T. Pantelides3,4, and Karl Sohlberg2,*

  • 1Department of Physics, State Key Laboratory for Physical Chemistry of Solid Surface, Xiamen University, Xiamen 361005, People’s Republic of China
  • 2Department of Chemistry, Drexel University, Philadelphia, Pennsylvania 19104
  • 3Department of Physics, Vanderbilt University, Nashville, Tennessee 37235
  • 4Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831

  • *Email address: sohlbergk@drexel.edu

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Issue

Vol. 89, Iss. 23 — 2 December 2002

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