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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiRuN by Materials Project

LiRuN is Rutile-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.13 Å) Li–N bond lengths. Ru2+ is bonded in a distorted trigonal planar geometry to three equivalent N3- atoms. There is one shorter (1.93 Å) and two longer (2.00 Å) Ru–N bond length. N3- is bonded to three equivalent Li1+ and three equivalent Ru2+ atoms to form a mixture of edge and corner-sharing NLi3Ru3 octahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiO4 by Materials Project

TiTaO4 is Rutile-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.01 Å) and two longer (2.06 Å) Ti–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBr2 by Materials Project

SrBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing SrBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–Br bond lengths are 3.08 Å. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Equations of state, phase relations, and oxygen fugacity of the Ru-RuO 2 buffer at high pressures and temperatures

Experimental studies and measurements of inclusions in diamonds show that ferric iron components are increasingly stabilized with depth in the mantle. To determine the thermodynamic stability of such components, their concentration needs to be measured at known oxygen fugacities. The metal-oxide pair Ru and RuO 2 are ideal as an internal oxygen fugacity buffer in high-pressure experiments. Both phases remain solid to high temperatures and react minimally with silicates, only exchanging oxygen. To calculate oxygen fugacities at high pressure and temperature, however, requires information on the phase relations and equation of state properties of the solid phases. We have made in situ synchrotron X-ray diffraction measurements in a multi-anvil press on mixtures of Ru and RuO 2 to 19.4 GPa and 1473 K with which we have determined phase relations of the RuO 2 phases and derived thermal equations of state (EoS) parameters for both Ru and RuO 2 . Rutile-structured RuO 2 was found to undergo two phase transformations, first at ~7 GPa to an orthorhombic structure and then above 12 GPa to a cubic structure. The phase boundary of the cubic phase was constrained for the first time at high pressure and temperature. We have derived a continuous Gibbs free energy expression for the tetragonal and orthorhombic phases of RuO 2 by fitting the second-order phase transition boundary and P-V-T data for both phases, using a model based on Landau theory. The transition between the orthorhombic and cubic phases was then used along with EoS terms derived for both phases to determine a Gibbs free energy expression for the cubic phase. We have used these data to calculate the oxygen fugacity of the Ru + O 2 = RuO 2 equilibrium, which we have parameterized as a single polynomial across the stability fields of all three phases of RuO 2 . The expression is log 10 f O 2 (Ru – RuO 2 ) = (7.782 – 0.00996P + 0.001932P 2 – 3.76 × 10 –5 P 3 ) + (–13 763 + 592P – 3.955P 2 )/T + (–1.05 × 10 6 – 4622P)/T 2 , which should be valid from room pressure up to 25 GPa and 773–2500 K, with an estimated uncertainty of 0.2 log units. Our calculated fO 2 is shown to be up to 1 log unit lower than estimates that use previous expressions or ignore EoS terms.

Armstrong, Katherine↗
DOE OSTI2023

In-situ thermodynamics measurements at metal oxides-solution interfaces using Flow Adsorption Microcalorimetry.

Mineral-fluid interfaces are the principal sites of geochemical processes near Earth’s surface, hosting chemical reactions that play a fundamental role in (bio)geochemical cycles and in the fate and transport of anthropogenic contaminants, and that effectively control the compositions of soil and water environments. These complex interfaces are critical for our energy and environmental future. The mineral-fluid interface has been studied in an unprecedented level of detail with both experimental and computational approaches, separately and in combination. However, conspicuously missing from studies of the mineral-fluid interface are direct measurements of the energies of ion sorption and exchange. The literature on energetics and enthalpies of exchange, adsorption, dissolution, precipitation, and surface protonation reactions, especially those directly supported by experimental data, remains scarce despite their fundamental nature. The overarching goal of this project is to complete a systematic study of the thermodynamics properties of interfacial reactions at four MO surfaces (Rutile (α-TiO2), Quartz (SiO2), boehmite (γ-AlOOH) and goethite (α-FeOOH)) through the application and construction of novel flow adsorption microcalorimetry techniques and instrumentations. These unique and specialized microcalorimeters will operate at various temperatures and solution chemical compositions allowing for in-situ measurements across metal oxides and ligands of various characteristics. The overall research goal will be accomplished by completing the following three specific objectives (O): O1) Determine the energetics of surface protonation and deprotonation, ion exchange and ligand sorption reactions; O2) Investigate the surface charge thermodynamic properties under a range of temperature and solution chemical compositions; and O3) Develop predictive trends of the interplay between MO structure, surface coverage and surface reactivity. In addition to key thermodynamics parameters, calorimetric measurements provide a wealth of mechanistic information about reactions energetics and kinetics, surface charge characteristics, and structure-reactivity or selectivity relationships, all obtained in-situ and in real-time. This report includes science highlights from various projects completed over the performance period of the project. Also listed are dissemination opportunities, people supported on the grant and the impact on available physical resources and the discipline as a whole.

58 GEOSCIENCES↗
DOE OSTI2022

Hydroxyapatite/TiO 2 Nanomaterial with Defined Microstructural and Good Antimicrobial Properties

Due to the growing number of people infected with the new coronavirus globally, which weakens immunity, there has been an increase in bacterial infections. Hence, knowledge about simple and low-cost synthesis methods of materials with good structural and antimicrobial properties is of great importance. A material obtained through the combination of a nanoscale hydroxyapatite material (with good biocompatibility) and titanium dioxide (with good degradation properties of organic molecules) can absorb and decompose bacteria. In this investigation, three different synthesis routes used to prepare hydroxyapatite/titanium dioxide nanomaterials are examined. The morphology and semiquantitative chemical composition are characterized by scanning electron microscopy with energy dispersive X-ray analysis (SEM-EDX). The obtained materials’ phase and structural characterization are determined using the X-ray powder diffraction method (XRD). The crystallite sizes of the obtained materials are in the range of 8 nm to 15 nm. Based on XRD peak positions, the hexagonal hydroxyapatite phases are formed in all samples along with TiO 2 anatase and rutile phases. According to SEM and TEM analyses, the morphology of the prepared samples differs depending on the synthesis route. The EDX analysis confirmed the presence of Ti, Ca, P, and O in the obtained materials. The IR spectroscopy verified the vibration bands characteristic for HAp and titanium. The investigated materials show excellent antimicrobial and photocatalytic properties.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1968

36 GHz travelling wave maser.

Traveling wave maser with 6 db amplification at 36 GHz, using Cr ion doped rutile as active material and superconducting magnet for DC magnetic field

Hagen, J. P.↗
NASA NTRS1970

A new type of powder maser

Maser amplifier with nonoriented Fe-doped rutile powder as active material, observing broad absorption bands under magnetic field

Hughes, W. E.↗
NASA NTRS1972

The lunar interior

The compressional velocities are estimated for materials in the lunar interior and compared with lunar seismic results. The lower crust has velocities appropriate for basalts or anorthosites. The high velocities associated with the uppermost mantle imply high densities and a change in composition to a lighter assemblage at depths of the order of 120 km. Calcium and aluminum are probably important components of the upper mantle and are deficient in the lower mantle. Much of the moon may have accreted from material similar in composition to eucrites. The important mineral of the upper mantle is garnet; possible accessory minerals are kyanite, spinel, and rutile. If the seismic results stand up, the high velocity layer in the moon is more likely to be a high pressure form of anorthosite than eclogite, pyroxenite, or dunite. The thickness of the layer is of the order of 50 km. Cosmic abundances can be maintained if the lower mantle is ferromagnesium silicate with minimal amounts of calcium and aluminum. Achondrites such as eucrites and howardites have more of the required characteristics of the lunar interior than carbonaceous chondrites. A density inversion in the moon is a strong possibility.

Anderson, D. L.↗
NASA NTRS1972

A fundamental review of the friction and wear behavior of ceramics

The basic concepts associated with the friction and wear of materials are discussed as they relate to ceramics. Properties of ceramics such as crystal structure, crystallographic orientation, mechanical deformation, and surface chemistry are reviewed as they influence friction and wear. Both adhesive and abrasive wear of ceramics are discussed. The friction and wear of ceramics are examined in contact with themselves and when in contact with metals. The influences of environmental constituents such as water and hydrocarbons on friction and wear are reviewed. Materials discussed, by way of example, include aluminum oxide, rutile, calcium fluoride, and lithium fluoride.

Buckley, D. H.↗
NASA NTRS1972

A fundamental review of the friction and wear behavior of ceramics.

The basic concepts associated with the friction and wear of materials are discussed as they relate to ceramics. Properties of ceramics such as crystal structure, crystallographic orientation, mechanical deformation and surface chemistry are reviewed as they influence friction and wear. Both adhesive and abrasive wear of ceramics are discussed. The friction and wear of ceramics are examined in contact with themselves and when in contact with metals. The influences of environmental constituents such as water and hydrocarbons on friction and wear are reviewed. Materials discussed, by way of example, include aluminum oxide, rutile, calcium fluoride, and lithium fluoride.

Buckley, D. H.↗
NASA NTRS1972

Preparation of pigments for space-stable thermal control coatings

The identification and control of vapor phase reaction kinetics to produce pigments by homogeneous nucleation were achieved. A vapor phase apparatus was designed, fabricated, and calibrated through 1800 C. Vapor phase reactions were analyzed, calculations made, and powders of alumina, rutile, zinc orthotitanate (in a mixed phase), calcium tungstate, and lanthana were produced by homogeneous nucleation. Electron microscopy shows uniform particle morphology and size, and supports anticipated advantages of vapor-phase homogeneous nucleation; namely, purity, freedom from defects, and uniform particle sizing without grinding.

Campbell, W. B.↗
NASA NTRS1972

The lunar interior

The compressional velocities are estimated for materials thought to be important in the lunar interior and compared with lunar seismic results. The lower lunar crust has velocities appropriate for basalts or anorthosites. Anorthosite is preferred if lunar basalts result from a small degree of partial melting. The high velocities associated with the uppermost mantle imply high densities and a change to a lighter assemblage at depths of the order of 120 km. Ca- and Al-rich minerals are important components of both the lower crust and the upper mantle. Most of the moon may have accreted from refractory material rich in Ca, Al, U, and the rare-earth elements. The important mineral of the upper mantle is garnet; possible accessory minerals are kyanite, spinel and rutile. If the seismic results stand up, the high-velocity layer in the moon is more likely to be a high-pressure form of anorthosite than eclogite, pyroxenite, or dunite.

Anderson, D. L.↗
NASA NTRS1974

Phase equilibria study of pseudobrookite type minerals

Pseudobrookite, is found in volcanic rocks, and the mineral armalcolite ((Fe,Mg)Ti2O5) found in the Apollo 11 and subsequent lunar samples seems to be unique to the moon. In plutonic rocks on the earth, ilmenite and rutile were found with what appears to be an equilibrium liquidus texture, while on the moon armalcolite often appears to be the primary liquidus phase among Ti-oxides. This suggests that total pressure may be a factor in the formation of these minerals, and a knowledge of the phase relations in this system yields information about the pressure under which a given magma crystallized.

Friel, J. J.↗
NASA NTRS1973

Partial pressures of oxygen, phosphorus and fluorine in some lunar lavas

Lunar sample 14310 is a feldspar-rich basalt which shows no evidence of shock deformation or recrystallization. Pyroxenes include Mg-rich orthopyroxene, pigeonite and augite; pyroxferroite occurs in the interstitial residuum. Plagioclase feldspars are zoned from An(96) to An(67), and variations in feldspar compositions do not necessarily indicate loss of Na during eruption of the lava. Opaque phases include ilmenite, ulvospinel, metallic iron, troilite, and schreibersite. Both whitlockite and apatite are present, and the interstitial residua contain baddeleyite, tranquillityite and barium-rich sanidine. Theoretical calculations provide estimates of partial pressures of oxygen, phosphorus, and fluorine in lunar magmas. In general, partial pressures of oxygen are restricted by the limiting assemblages of iron-wuestite and ilmenite-iron-rutile; phosphorus partial pressures are higher in lunar magmas than in terrestrial lavas. The occurrence of whitlockite indicates significantly lower fugacities of fluorine in lunar magmas than in terrestrial magmas.

Nash, W. P.↗
NASA NTRS1973

Selected Apollo 17 soils - Mineralogy and geochemistry of opaque and non-opaque phases

Soil samples 74220 ('orange soil'), 74241 and 75081 were sized, and the compositions of the opaque and silicate phases were determined. The ilmenites, particularly in 74241, contain up to 7.8 wt % MgO and display higher bireflectance than low-Mg ilmenites. They commonly contain exsolution-like chromite and rutile and occasionally are in association with native Fe in an assemblage probably resulting from reduction. The chromian ulvospinels are similar to Apollo 11 spinels in that they contain near-equal amounts of chromite and ulvospinel molecules. No primary chromites were observed. Most native Fe has No and Co contents of less than 1 wt %; some in 74220 contained 5-6% Ni and less than 1% Co in association with schreibersite.

Taylor, L. A.↗
NASA NTRS1975

Combustion of bulk titanium in oxygen

The combustion of bulk titanium in one atmosphere oxygen is studied using laser ignition and several analytical techniques. These were high-speed color cinematography, time and space resolved spectra in the visible region, metallography (including SEM) of specimens quenched in argon gas, X-ray and chemical product analyses, and a new optical technique, the Hilbert transform method. The cinematographic application of this technique for visualizing phase objects in the combustion zone is described. The results indicate an initial vapor phase reaction immediately adjacent to the molten surface but as the oxygen uptake progresses the evaporation approaches the point of congruency and a much reduced evaporation rate. This and the accumulation of the various soluble oxides soon drive the reaction zone below the surface where gas formation causes boiling and ejection of particles. The buildup of rutile cuts off the oxygen supply and the reaction ceases.

Clark, A. F.↗