Examination of Spinel and Nonspinel Structural Models for γ-Al<sub>2</sub>O<sub>3</sub>by DFT and Rietveld Refinement Simulations
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Bibliographic record
Abstract
Despite the widespread use of gamma-Al2O3, there is still considerable disagreement over the nature of its structure due to both its poor crystallinity and differing preparation techniques during experimentation. Using density-functional theory (DFT) calculations and Rietveld simulations and refinement, the structure of three spinel-related models and a recently proposed nonspinel model were studied in reference to synchrotron X-ray powder diffraction (SXPD) patterns. The spinel-based structural models represent the structural features of gamma-Al2O3 better than the nonspinel model. The major failure of the nonspinel model is that the model cannot reproduce the SXPD reflection originating from tetrahedral aluminum. The Rietveld-refined spinel model can accurately reproduce the lattice parameters and other structural features of gamma-Al2O3, and it can generate a consistent diffraction peak at 2theta which lies between the splitting peaks of the experimental pattern that are originated from the disordered tetrahedral aluminum cations.
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Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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