Structure of δ-Alumina: Toward the Atomic-Level Understanding of Transition Alumina Phases

Kovarik, Libor, Mark Bowden, Arda Genc, János Szanyi, Charles H. F. Peden and Ja Hun Kwak, 2014

Image courtesy of J. Phys. Chem. C


Transition Al2O3 derived from thermal decomposition of AlOOH Boehmite have complex structures and to a large extent remain poorly understood. Here, we report a detailed atomic level analysis of δ-Al2O3 for the first time using a combination of high-angle annular dark field electron microscopy imaging, X-ray diffraction refinement, and density functional theory calculations. We show that the structure of δ-Al2O3 represents a complex structural intergrowth from two main crystallographic variants, which are identified as δ1-Al2O3 and δ2-Al2O3. The two main variants are fully structurally described, and in addition, we also derive their energy of formation. On the basis of comparison with other relevant transition Al2O3 phases, it is shown how energetic degeneracy leads to the structural disorder and complex intergrowths among several transition Al2O3. The results of the work have important implications for understanding thermodynamic stability and transformation processes in transition alumina.

Impact Statement

The use of a combination of high-angle annular dark field EM imaging, X-ray diffraction refinement and density theory calculations to produce the first detailed atomic-level analysis of δ-Al2O3. The study also investigates the energy degradation of relevant Al2O3 transition phases and how it affects the structural disorder and complex intergrowth of Al2O3 variants.