Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 269

The DOI matches its Crossref record; 33 of the 33 references it cites were found in a registry or an index.

Phase stability and structure of spinel-based transition aluminas

Wolverton, C., Hass, K. C.·2000·Physical Review B
DOI 10.1103/physrevb.63.024102
Open this paper in CoChat — free account

Abstract

Using first-principles total energy calculations, we have investigated the structure and phase stability of spinel-based transition aluminas $(\ensuremath{\gamma},\ensuremath{\delta},\ensuremath{\eta}),$ both in the presence and absence of hydrogen. The spinel-based structures (formed from dehydration of aluminum hydroxides) necessarily must have vacant cation positions to preserve the ${\mathrm{Al}}_{2}{\mathrm{O}}_{3}$ stoichiometry, and may have residual hydrogen cations in the structure as well. In the absence of hydrogen, we find the following: (i) Vacancies in octahedral sites are energetically preferred (or, Al cations prefer tetrahedral positions). (ii) There is a strong Al-vacancy ordering tendency, with widely separated vacancies being lower in energy than near-neighboring vacancies. Upon incorporation of hydrogen into the structure: (iii) The strong cation-vacancy ordering tendency vanishes, and ``clusters'' of near-neighbor vacancies are slightly energetically preferred. (iv) The hydrogen spinel $({\mathrm{HAl}}_{5}{\mathrm{O}}_{8})$ proposed in the literature as a structural candidate for $\ensuremath{\gamma}$-alumina, is thermodynamically unstable with respect to decomposition into the anhydrous defect spinel plus boehmite $(\ensuremath{\gamma}$-AlOOH). (v) The temperature range for transforming boehmite into $\ensuremath{\gamma}\ensuremath{-}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}$ is calculated from first-principles energetics plus measured thermochemical data of ${\mathrm{H}}_{2}\mathrm{O},$ and is in excellent agreement with the observed transformation temperatures. Finally, we comment on the possible implications of this work on the porous microstructure of the transition aluminas.

Overview

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1103/physrevb.63.024102

Cites

33 of 33 references verified0 citation errors · 0 not checkable

Statistics

Verification

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Citations

Cites

Cited by

See all 269

Metadata

Authors
Wolverton, C., & Hass, K. C.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2000-12-11
Volume
63
Issue
2
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
DOI
10.1103/physrevb.63.024102
OpenAlex
W1987515990
Cited by
269
References
33
FWCI
10.39
Type
journal article
Language
en
Open access
closed

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.