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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Alkali Vapor Corrosion of Spinel (MgAl 2 O 4 ) and Gahnite (ZnAl 2 O 4 ) Refractories—A Comparative Study

Alkali vapor corrosion is critical for refractories used in the kilns and furnaces of diverse high-temperature processing and manufacturing sectors such as gasifiers, cement production, and glass making. Gahnite (ZnAl 2 O 4 ) is being investigated as a potential chrome-free refractory because of its similarity with the structure and properties of magnesium aluminate (MgAl 2 O 4 ) spinel. The alkali vapor corrosion of ZnAl 2 O 4 , MgAl 2 O 4 , and Mg 0.5 Zn 0.5 Al 2 O 4 was studied, according to ASTM C987-10, at 1371°C for 24 h using sodium carbonate (Na 2 CO 3 ). The surface and the polished cross-sections of the corroded ZnAl 2 O 4 , MgAl 2 O 4 , and Mg 0.5 Zn 0.5 Al 2 O 4 specimens were analyzed using x-ray diffraction (XRD), microscopy, and energy-dispersive spectroscopy (EDS) techniques. MgO in MgAl 2 O 4 , ZnO in ZnAl 2 O 4 , Mg 0.77 Zn 0.23 O, and NaAlO 2 were detected as the corrosion products for these specimens. The extent of corrosion substantially varied among the specimens despite the similarity in the corrosion products. The corrosion resistance increased in the following order: Mg 0.5 Zn 0.5 Al 2 O 4 > MgAl 2 O 4 > ZnAl 2 O 4 . The formation of a dense MgO and Mg 0.77 Zn 0.23 O layer for MgAl 2 O 4 and Mg 0.5 Zn 0.5 Al 2 O 4 , respectively, contributed to their superior resistance to alkali vapor corrosion. The underlying corrosion mechanisms are discussed based on experimental observations supported by thermodynamic analysis. Additionally, the results suggest that a partial Zn 2+ substitution for Mg 2+ in MgAl 2 O 4 can enhance the resistance to alkali vapor corrosion.

alkali corrosion↗
DOE OSTI2021

Catalytic CO Oxidation on MgAl 2 O 4 -Supported Iridium Single Atoms: Ligand Configuration and Site Geometry

Probing and understanding the local chemical environment of an active site is essential for designing high-performance single-atom catalysts (SACs). Density functional theory (DFT) calculations were performed to investigate the ligand configuration and site geometry of MgAl 2 O 4 -supported iridium single atoms (Ir-1) toward catalytic carbon monoxide (CO) oxidation. We employed MgAl 2 O 4 (111) and MgAl 2 O 4 (211) as the model substrates with adsorbed Ir single atoms of different site geometries. DFT calculations revealed that the Mg-site on MgAl 2 O 4 (111) and the step site on MgAl 2 O 4 (211) are the most stable adsorption sites for Ir single atoms. Irrespective of site choices, CO oxidation on supported Ir single atoms follows the Eley-Rideal (E-R) mechanism, in which the surface oxygen vacancies close to the Ir single atoms activate molecular O 2 with a negligible barrier and the rate-limiting step is the gas-phase CO directly attacking the O-Ir species that is modulated by a CO ligand. Furthermore, first-principles X-ray absorption near-edge spectra of reaction intermediates along with in situ/operando X-ray absorption spectroscopy (XAS) suggest that Ir single atoms adsorb primarily on the step sites of MgAl 2 O 4 . However, microkinetic modeling predicts that a higher activity can be attained on the equally stable Mg-site, maximizing the population of which in catalyst synthesis might prove fruitful in future studies. Electronic structure analysis indicates that the CO ligand increases the reactivity of adsorbed oxygen atoms bound to Ir single atoms by increasing the antibonding nature of the O-Ir bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Polarization-dependent photoluminescence of Ce-implanted MgO and MgAl 2 O 4

Since the qubit's performance of solid-state spin centers depends highly on the host material, spin centers using new host materials may offer new qubit applications. We investigate the optical properties of Ce-implanted MgO and MgAl 2 O 4 as potential materials holding the optically accessible qubit. We find that the photoluminescence of Ce-implanted MgAl 2 O 4 is more than 10 times brighter than that of Ce-implanted MgO and observe polarization-dependent emission of Ce center in MgAl 2 O 4 with 2% at 4 K under 500 mT, suggesting that the properties required for initializing and reading the state of the spin qubit have been achieved.

42 ENGINEERING↗
DOE OSTI2022

CO oxidation on MgAl 2 O 4 supported Ir n : activation of lattice oxygen in the subnanometer regime and emergence of nuclearity-activity volcano

CO oxidation on Pt group metals is affected by the metal size and reducibility of the oxide support. In this study, we report that Ir supported on MgAl 2 O 4 , traditionally considered non-reducible, exhibits properties similar to reducible oxides when the Ir size is in the subnanometer regime. To show this effect, we synthesized subnanometer Ir clusters and compared their properties to single atoms and nanoparticles (1–1.5 nm). The CO oxidation activity is highest on Ir 0.6–0.8nm while showing distinctly different reaction orders in CO and O 2 (0, +0.4), than single atoms (1, 0) and nanoparticles (–1, +1). Microcalorimetry, in situ X-ray absorption, and infrared spectroscopies show that the CO-saturated Ir 0.6–0.8nm clusters could adsorb and activate O 2 despite binding CO more strongly than nanoparticles. Density functional theory calculations on CO saturated Ir 4 clusters suggest that the increased activity is due to the ability to activate O 2 on oxygen vacancies at the Ir–MgAl 2 O 4 interface. The findings show the important effect of the metal nuclearity on the support and catalyst properties and can guide future design of CO oxidation catalysts.

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

Materials Data on MgAl by Materials Project

MgAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Mg–Al bond lengths are 2.93 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with eighteen equivalent MgMg6Al6 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with twelve equivalent AlMg6Al6 cuboctahedra, faces with eight equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Al bond lengths are 3.02 Å. Al is bonded to six equivalent Mg and six equivalent Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with eighteen equivalent AlMg6Al6 cuboctahedra, edges with six equivalent AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, faces with eight equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with twelve MgMg6Al6 cuboctahedra, edges with twelve MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Al bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six equivalent Al atoms to form MgMg10Al6 cuboctahedra that share corners with ten equivalent AlMg6Al6 cuboctahedra, corners with twelve MgMg6Al6 cuboctahedra, edges with eight equivalent AlMg6Al6 cuboctahedra, edges with sixteen MgMg6Al6 cuboctahedra, faces with sixteen equivalent MgMg10Al6 cuboctahedra, and faces with eighteen equivalent AlMg6Al6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–5.98 Å. All Mg–Al bond lengths are 3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded to six Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with five equivalent MgMg10Al6 cuboctahedra, corners with twelve AlMg6Al6 cuboctahedra, edges with ten MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with fifteen MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Al atoms to form MgMg4Al8 cuboctahedra that share corners with twelve equivalent MgMg4Al8 cuboctahedra, edges with eight equivalent MgMg4Al8 cuboctahedra, edges with sixteen equivalent AlMg8Al4 cuboctahedra, faces with eight equivalent AlMg8Al4 cuboctahedra, and faces with ten equivalent MgMg4Al8 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to eight equivalent Mg and four equivalent Al atoms to form distorted AlMg8Al4 cuboctahedra that share corners with twelve equivalent AlMg8Al4 cuboctahedra, edges with eight equivalent AlMg8Al4 cuboctahedra, edges with sixteen equivalent MgMg4Al8 cuboctahedra, faces with eight equivalent MgMg4Al8 cuboctahedra, and faces with ten equivalent AlMg8Al4 cuboctahedra. All Al–Al bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Al atoms to form corner-sharing MgAl4 tetrahedra. All Mg–Al bond lengths are 2.79 Å. Al is bonded to four equivalent Mg atoms to form corner-sharing AlMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cation Short-Range Ordering of MgAl 2 O 4 and NiAl 2 O 4 Spinel Oxides at High Temperatures via In Situ Neutron Total Scattering

Complex oxides that adopt the isometric spinel structure (AB 2 O 4 ) are important for numerous technological applications and are relevant for certain geological processes, which involve exposure to extreme environments such as high pressures and temperatures. Recent studies have shown that the changes to the spinel structure caused by these environments are complex and depend on the material length scale under consideration. In this study we have expanded this approach to the behavior of spinels under high temperature. In situ neutron total scattering experiments, coupled with pair distribution function analysis, performed on two spinel compositions with various levels of pre-existing disorder (MgAl 2 O 4 and NiAl 2 O 4 ) revealed that both compositions trend to a state of maximum disorder where the A and B cations are randomly distributed amongst the two available sites. Temperature-induced cation inversion, conventionally understood as exchange of cations on the A and B sites, is locally expressed as an atomic rearrangement to a tetragonal symmetry, a correlation that is retained up to the maximum temperature studied (1000 °C). Furthermore, a complex thermal expansion behavior is revealed wherein the oxide materials expand heterogeneously at the level of coordination polyhedral with an apparent dependence on bond strength.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanical Activation and Cation Site Disorder in MgAl 2 O 4

The synthesis and crystallographic site occupancy were investigated for MgAl 2 O 4 with and without mechanical activation of the precursor powders. Heating to 1200 °C or higher resulted in the formation of a single spinel phase regardless of whether the powders were mechanically activated or not. Neutron diffraction analysis was used to determine cation site occupancy and revealed that mechanical activation resulted in a lower degree of cation site inversion compared to the nonactivated materials, which indicated that the powders were closer to thermodynamic equilibrium. This is the first study to characterize the effects of mechanical activation on crystallographic site occupancy in magnesium aluminate spinel using neutron diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-pressure Cr 3+ luminescence and Raman spectroscopy of a natural MgAl 2 O 4 spinel to ∼60 GPa

Cr 3+ luminescence and Raman spectroscopy of a natural spinel were collected up to ∼60 GPa at ambient temperature using a Ne or a 4:1 methanol-ethanol mixture as the pressure transmitting media. Here, in the Ne experiments above ∼40 GPa, and in the 4:1 methanol–ethanol experiments above ∼20 GPa, all luminescence emission lines shift non-linearly, and by 59 GPa the spectra are broadened and are significantly changed. The Raman modes shift smoothly to higher frequencies with pressure, with a slight change in slope above 40 GPa, with no kinks or discontinuities. By ∼60 GPa, only the most intense Eg mode remains resolvable, appearing broadened and reduced in intensity. The change in slope in the Raman modes and luminescence bands may be due to a change in the compression mechanism of spinel. When spinel was decompressed from 40 GPa all changes were fully reversible; however, when the samples were decompressed from 54 to 60 GPa in Ne and 59 GPa in 4:1 methanol-ethanol the spectra were irreversibly changed. The change in the luminescence spectra and the Raman spectra are likely due to a pressure induced disorder of the anions or partial amorphization between 40 and 60 GPa.

Cr3+↗
DOE OSTI2022

Revised decay properties of the key 93-keV resonance in the Mg 25 ( p , γ ) reaction and its influence on the MgAl cycle in astrophysical environments

The γ-decay properties of an excited state in 26 Al at 6398.3(8) keV have been reexamined using the 11 B+ 16 O fusion-evaporation reaction. This level represents a key 93.1(8)-keV resonance in the 25 Mg+p system and its relative branching to the 26 Al ground state, f 0 , has been determined to be 0.76 ± 0.03 (stat.) ± 0.10 (syst.). Furthermore, this is a significantly higher value than the most recent evaluation and implies a considerable increase in the production of cosmic γ rays from 26 Al radioactivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1989

The reduction correction in North America

An inverse Poisson integral technique was used to determine a gravity field on the geoid which, when continued by analytic free space methods to the topographic surface, agrees with the observed field. The computation is performed in three stages, each stage refining the previous solution using data at progressively increasing resolution (1 x 1 deg, 5 x 5', 5/8 x 5/8') from a decreasing area of integration. Reduction corrections are computed at 5/8 x 5/8' granularity by differencing the geoidal and surface values, smoothed by low-pass filtering and sub-sampled at 5' intervals. The 1 x 1 deg averages of the reduction corrections thus obtained for 172 1 x 1 deg squares in western North America are discussed. The 1 x 1 deg mean reduction corrections are predominantly positive, varying from -3 to +15 mgal, with values in excess of 5 mgal for 26 squares. Their mean and rms values are +2.4 and 3.6 mgal respectively and they correlate well with the mean terrain corrections. The mean and rms contributions from the three stages of computation are: 1 x 1 deg stage +0.15 and 0.7 mgal; 5 x 5' stage + 1.0 and 1.6 mgal; and 5/8 x 5/8' stage +1.3 and 1.8 mgal. These results reflect a tendency for the contributions to become larger and more systematically positive as the wavelengths involved become shorter. The results are discussed in terms of two mechanisms; the first is a tendency for the absolute values of both positive and negative anomalies to become larger when continued downwards and, the second, a non-linear rectification, due to the correlation between gravity anomaly and topographic height, which results in the values continued to a level surface being systematically more positive than those on the topography.

Martzen, P. D.↗
NASA NTRS1992

Oceanwide gravity anomalies from Geos-3, Seasat and Geosat altimeter data

Three kinds of satellite altimeter data have been combined, along with 5 x 5 arcmin bathymetric data, to calculate a 0.125 deg ocean wide gridded set of 2.3 x 10 exp 6 free-air gravity anomalies. The procedure used was least squares collocation that yields the predicted anomaly and standard deviation. The value of including the bathymetric data was shown in a test around the Dowd Seamount where the root mean square (rms) difference between ship gravity measurements decreased from +/- 40 mgal to +/- 20 mgal when the bathymetry was included. Comparisons between the predicted anomalies and ship gravity data is described in three cases. In the Banda Sea the rms differences were +/- 20 mgal for two lines. In the South Atlantic rms differences over lines of 2000 km in length were +/- 7 mgal. For cruise data in the Antarctica region the discrepancies were +/- 12 mgal. Comparisons of anomalies derived from the Geosat geodetic mission data by Marks and McAdoo (1992) with ship dta gave differences of +/- 6 mgal showing the value of the much denser Geosat geodetic mission altimeter data.

Rapp, Richard H.↗
DOE OSTI2024

Effect of relative humidity on the interlayer spacing of phosphate intercalated Mg, Al layered double hydroxide (hydrotalcite‐like) crystals

Abstract The availability of water and the type of interlayer anions present affect the arrangement and interlayer spacing of layered double hydroxide (LDH). A systematic study of the effect of relative humidity (RH) on the basal spacing of phosphate intercalated, magnesium aluminum LDHs (MgAl–PO 4 LDH) was conducted, confirming that MgAl‐PO 4 LDH exhibit distinct interlayer spacing corresponding to separate low‐ and high‐hydration states produced when exposed to low and high humidity conditions. The transition from the low‐ to high‐hydration form begins when RH exceeds 33% and is accompanied by the transition from one to two interlayers of water. An improved understanding of the effect of RH on MgAl–PO 4 LDHs will enable more accurate atomistic modeling and experimental characterization of MgAl–PO 4 LDHs and may lead to improvements in the tunability of MgAl‐PO 4 LDHs for commercial applications such as slow‐release fertilizer.

Reed, Titus↗
DOE OSTI2023

Study on the Thermal Stabilizing Process of Layered Double Hydroxides in PVC Resin

Poly(vinyl chloride) (PVC) is widely used in various fields and requires the use of thermal stabilizers to enhance its thermal stability during processing because of its poor thermal stability. Layered double hydroxides (LDHs) are widely considered to be one kind of highly efficient and environmentally friendly PVC thermal stabilizer. To investigate the thermal stabilizing process of layered double hydroxides (LDHs) in PVC resin, PVC and MgAl-LDHs powders with different interlayer anions (CO 3 2- , Cl - , and NO 3 - ) were physically mixed and aged at 180 °C. The structure of LDHs at different aging times was studied using XRD, SEM, and FT-IR. The results show that the thermal stabilizing process of LDHs on PVC mainly has three stages. In the first stage, the layers of LDHs undergo a reaction with HCl, which is released during the thermal decomposition of PVC. Subsequently, the ion exchange process occurs between Cl - and interlayer CO 3 2- , resulting in the formation of MgAl-Cl-LDHs. Finally, the layers of MgAl-Cl-LDHs react with HCl slowly. During the thermal stabilizing process of MgAl-Cl-LDHs, the peak intensity of XRD reduces slightly, and no new XRD peak emerges. It indicates that only the first step happens for MgAl-Cl-LDHs. The TG-DTA analysis of LDHs indicates that the interaction of LDHs with different interlayer anions has the following order: NO 3 - < CO 3 2- < Cl - , according to the early coloring in the thermal aging test of PVC composites. The results of the thermal aging tests suggest that LDHs with a weak interaction between interlayer anions and layers can enhance the early stability of PVC significantly. Furthermore, the thermal aging test demonstrates that LDHs with high HCl absorption capacities exhibit superior long-term stabilizing effects on PVC resin. This finding provides a valuable hint for designing an LDHs/PVC resin with a novel structure and excellent thermal stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗