The structure of molten calcium ferrite under various redox conditions

Shi, Caijuan; Alderman, Oliver G.; Tamalonis, Anthony; Weber, J. R.; Benmore, Chris J.

doi:10.1098/rsta.2022.0352

The structure of molten calcium ferrite under various redox conditions

Journal Article · Mon Aug 28 00:00:00 EDT 2023 · Philosophical Transactions of the Royal Society. A, Mathematical, Physical and Engineering Sciences

DOI:https://doi.org/10.1098/rsta.2022.0352· OSTI ID:2427376

Shi, Caijuan ^[1]; Alderman, Oliver G. ^[2]; Tamalonis, Anthony ^[3]; ^[4]; ^[5]

Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP)
Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab., ISIS Neutron Source
Materials Development, Inc., Arlington Heights, IL (United States)
Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab., ISIS Neutron Source; Materials Development, Inc., Arlington Heights, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Laser-heated melts based on the 43CaO–57Fe₂O_3-x eutectic, close to the calcium ferrite (CF) composition, were measured with high-energy X-ray diffraction using aerodynamic levitation over a range of redox states controlled by CO/CO₂ gas atmospheres. The iron–oxygen coordination number was found to rise from 4.4 ± 0.3 at 15% Fe³⁺ to 5.3 ± 0.3 at 87% Fe³⁺. Empirical potential structure refinement modelling was used to obtain the ferric and ferrous partial pair distribution functions. It was found that the Fe²⁺ iron–oxygen coordination number is consistently approximately 10% higher in CF than in pure iron oxide, while Fe³⁺ is essentially identical in all but the most oxygen-rich environments (where it is higher in CF compared with FeO_x). The model also shows calcium octahedra to be the dominant species across all redox environments, although the population of CaO₇ increases with the availability of oxygen at the expense of CaO₄ and CaO₅.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Small Business Innovation Research (SBIR) and Small Business Technology Transfer (STTR); China Scholarship Council; National Key Research and Development Program of China

Grant/Contract Number:: AC02-06CH11357; SC0015241; SC0018601; 201706890053; 2020YFA0406101

OSTI ID:: 2427376

Journal Information:: Philosophical Transactions of the Royal Society. A, Mathematical, Physical and Engineering Sciences, Vol. 381, Issue 2258; ISSN 1364-503X

Publisher:: The Royal Society PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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The structure of molten calcium ferrite under various redox conditions

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