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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Covalency in Fe 2 O 3 and FeO: Consequences for XPS satellite intensity

The covalent character of the interaction between the metal cation and the oxygen ligands has been examined for two Fe oxides with different nominal oxidation states, Fe(II)O, and Fe(III) 2 O 3 . The covalent character is examined for the initial, ground state configuration and for the ionic states involving the removal of a shallow core, Fe 3p, and a deep core, Fe 2p, electron. The covalency is assessed based on novel theoretical analyses of wave functions for the various cases. It is found that the covalency is considerably different for different oxidation states and for different ionized and non-ionized configurations. The changes in covalency for the ions are shown to be responsible for important changes in relaxation energies for X-Ray Photoelectron Spectroscopy (XPS) spectra and in the intensity lost from main XPS peaks to shake satellites. While these consequences are not observables themselves, they are important for the interpretation of the XPS spectra, in particular, for efforts to extract stoichiometries of these iron oxides from XPS data. This is a finding likely applicable across various 3d transition metal oxide materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

LDA + $U_{sc}$ calculations of phase relations in FeO

Using the LDA + $U_{sc}$ method, we present calculation phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. In this work, the Hubbard parameter $\textit{U}$ is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA + $U_{sc}$ can predict structure, compression curves, phase relations, and transition pressures very well for the insulating $\textit{B}$1 and $\textit{iB}$8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an $\textit{nB}$8 metallic state and a consistent $\textit{iB}$8 to $\textit{nB}$8 insulator to metal transition pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The structure of CaO–MgO–Al 2 O 3 –SiO 2 melts and glasses doped with FeO X –NiO

Neutron and x-ray diffraction measurements have been performed on CaO–MgO–Al 2 O 3 –SiO 2 (CMAS) glasses doped with NiO–Fe X O at room temperature, along with x-ray measurements on aerodynamically levitated liquids at ≥2000 K. The disordered structures have been modeled using empirical potential structure refinement to investigate the relation between the aluminosilicate network and the modifying cations. The SiO 4 and AlO 4 tetrahedra are found to have wider Si–O and Al–O bond distance distributions in the glass, and the first Ca–O n coordination shell is highly distorted, redistributing different populations of long and short bonds between the liquid and the glass. The addition of Fe and Ni at low aluminosilicate content increases the number of free oxygens not bonded to AlO 4 or SiO 4 . Mg–O and Fe–O are both found to be predominantly fourfold and fivefold in the liquid and glassy states. Despite these low coordination numbers, their bond angle distributions indicate that they are predominantly in nontetrahedral-type geometries, with ferrous and ferric iron possessing similar coordination environments. The Ca–O and Mg–O average coordination numbers and enthalpies of solution are consistent with their higher reactivity within relatively acidic aluminosilicate melts.

36 MATERIALS SCIENCE↗
NASA NTRS1993

A comparison of FeO-rich, porphyritic olivine chondrules in unequilibrated chondrites and experimental analogues

Experimentally produced analogues of porphyritic olivine (PO) chondrules in ordinary chondrites provide an important insight into chondrule formation processes. We have studied experimental samples with PO textures grown at three different cooling rates (2, 5 and 100 C/h), and samples that have been annealed at high temperatures (1000-1200 C) subsequent to cooling. These are compared with natural chondrules of similar composition and texture from the ordinary chondrites Semarkona (LL3.0) and ALH 81251 (LL3.3). Zoning properties of olivine grains indicate that the Semarkona chondrules cooled at comparable rates to the experiments. Zoning in olivine from chondrules in ALH 81251 is not consistent with cooling alone but indicates that the chondrules underwent an annealing process. Chromium loss from olivine is very rapid during annealing and calculated diffusion coefficients for Cr in olivine are very similar to those of Fe-Mg interdiffusion coefficients under the same conditions. Annealed experimental samples contain an aluminous, low-Ca pyroxene which forms by reaction of olivine and liquid. No similar reaction texture is observed in ALH 81251 chondrules, and this may be evidence that annealing of the natural samples took place at considerably lower temperatures than the experimental analogues. The study supports the model of chondrule formation in a cool nebula and metamorphism of partly equilibrated chondrites during reheating episodes on the chondrite parent bodies.

Jones, Rhian H.↗
NASA NTRS2011

Analysis of Lunar Pyroclastic Glass Deposit FeO Abundances by LRO Diviner

Telescopic observations and orbital images of the Moon reveal at least 75 deposits, often tens to hundreds of km across, that mantle mare or highland surfaces [1]. These deposits are interpreted as the products of pyroclastic eruptions and designated herein as lunar pyroclastic deposits (LPD). They are understood to be composed primarily of sub-millimeter beads of basaltic composition, ranging from glassy to partially-crystallized [2]. Delano [3] documented 25 distinct pyroclastic bead compositions in lunar soil samples, though the source deposits for most of these beads have not been identified. The pyroclastic deposits are important for many reasons. Petrology experiments and modeling have demonstrated that the pyroclastic glasses are the deepest-sourced and most primitive basalts on the Moon [4]. Recent analyses have documented the presence of water in these glasses, demonstrating that the lunar interior is considerably more volatile-rich than previously understood [5]. Experiments have shown that the iron-rich pyroclastic glasses release the highest percentage of oxygen of any Apollo soils, making these deposits promising lunar resources [6].

Allen, Carlton C.↗
NASA NTRS2012

Using the Fe/Mn Ratio of FeO-Rich Olivine In WILD 2, Chondrite Matrix, and Type IIA Chondrules to Disentangle Their Histories

The Stardust Mission returned a large abundance of impactors from Comet 81P/Wild2 in the 5-30 m range. The preliminary examination of just a limited number of these particles showed that the collection captured abundant crystalline grains with a diverse mineralogy [1,2]. Many of these grains resemble those found in chondrite matrix and even contain fragments of chondrules and CAIs [1-3]. In particular, the olivine found in Wild 2 exhibits a wide compositional range (Fa0-97) with minor element abundances similar to the matrix olivine found in many carbonaceous chondrites (CCs) and unequilibrated ordinary chondrites (UOCs). Despite the wide distribution of Fa content, the olivine found in the matrices of CCs, UOCs, and Wild 2 can be roughly lumped into two types based solely on fayalite content. In fact, in some cases, a distinct bi-modal distribution is observed.

Frank, David R.↗