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NASA NTRS2015

DDA Computations of Porous Aggregates with Forsterite Crystals: Effects of Crystal Shape and Crystal Mass Fraction

Porous aggregate grains are commonly found in cometary dust samples and are needed to model cometary IR spectral energy distributions (SEDs). Models for thermal emissions from comets require two forms of silicates: amorphous and crystalline. The dominant crystal resonances observed in comet SEDs are from Forsterite (Mg2SiO4). The mass fractions that are crystalline span a large range from 0.0 < or = fcrystal < or = 0.74. Radial transport models that predict the enrichment of the outer disk (>25 AU at 1E6 yr) by inner disk materials (crystals) are challenged to yield the highend-range of cometary crystal mass fractions. However, in current thermal models, Forsterite crystals are not incorporated into larger aggregate grains but instead only are considered as discrete crystals. A complicating factor is that Forsterite crystals with rectangular shapes better fit the observed spectral resonances in wavelength (11.0-11.15 microns, 16, 19, 23.5, 27, and 33 microns), feature asymmetry and relative height (Lindley et al. 2013) than spherically or elliptically shaped crystals. We present DDA-DDSCAT computations of IR absorptivities (Qabs) of 3 micron-radii porous aggregates with 0.13 < or = fcrystal < or = 0.35 and with polyhedral-shaped Forsterite crystals. We can produce crystal resonances with similar appearance to the observed resonances of comet Hale- Bopp. Also, a lower mass fraction of crystals in aggregates can produce the same spectral contrast as a higher mass fraction of discrete crystals; the 11micron and 23 micron crystalline resonances appear amplified when crystals are incorporated into aggregates composed otherwise of spherically shaped amorphous Fe-Mg olivines and pyroxenes. We show that the optical properties of a porous aggregate is not linear combination of its monomers, so aggregates need to be computed. We discuss the consequence of lowering comet crystal mass fractions by modeling IR SEDs with aggregates with crystals, and the implications for radial transport models of our protoplanetary disk.

Crystal Shape and Crystal Mass Fraction↗

NASA NTRS2017

Basalt Weathering in a Cold and Icy Climate: Three Sisters, Oregon as an Analog for Early Mars

There is abundant evidence for liquid water on early Mars, but the debate remains whether early Mars was warm and wet or cold and icy with punctuated periods of melting. To further investigate the hypothesis of a cold and icy early Mars, we collected rocks and sediments from the Collier and Diller glacial valleys in the Three Sisters volcanic complex in Oregon. We analyzed rocks and sediments with X-ray diffraction (XRD), scanning and transmission electron microscopies with energy dispersive spectroscopy (SEM, TEM, EDS), and visible, short-wave infrared (VSWIR) and thermal-IR (TIR) spectroscopies to characterize chemical weathering and sediment transport through the valleys. Here, we focus on the composition and mineralogy of the weathering products and how they compare to those identified on the martian surface. Phyllosilicates (smectite), zeolites, and poorly crystalline phases were discovered in pro- and supra-glacial sediments, whereas Si-rich regelation films were found on hand samples and boulders in the proglacial valleys. Most phyllosilicates and zeolites are likely detrital, originating from hydrothermally altered units on North Sister. TEM-EDS analyses of the <2 um size fraction of glacial flour samples demonstrate a variety of poorly crystalline (i.e., no long-range crystallographic order) phases: iron oxides, devitrified volcanic glass, and Fe-Si-Al phases. The CheMin XRD on the Curiosity rover in Gale crater has identified significant amounts of X-ray amorphous materials in all samples measured to date. The amorphous component is likely a combination of silicates, iron oxides, and sulfates. Although we have not yet observed amorphous sulfate in the samples from Three Sisters, the variety of poorly crystalline weathering products found at this site is consistent with the variable composition of the X-ray amorphous component identified by CheMin. We suggest that these amorphous phases on Mars could have formed in a similarly cold and icy environment.

Rampe, E. B.↗

NASA NTRS2017

IR Spectra and Properties of Solid Acetone, an Interstellar and Cometary Molecule

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of (sup 13) C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73 percent error in previous work is identified and corrected.

ethers↗

NASA NTRS2020

Mid-Infrared Spectra of Dipropargyl Ether Ices Revisited

The infrared (IR) spectrum of dipropargyl ether, (HCC-CH2)2O, has been reinvestigated for the compound's liquid, amorphous, and crystalline forms. The IR baseline changes and bandshape distortions seen in literature spectra have been considerably reduced by a different choice of conditions for preparing the crystalline solid, leading to the discovery of two crystalline phases of the ether. A spectrum of the liquid phase has been recorded and compared to that of the amorphous ether to check for possible procedural artifacts. To facilitate cross-laboratory comparisons, estimates are made for absorption coefficients of three IR peaks of the amorphous solid's spectrum. An interpretation is discussed for changes reported in spectral baselines and bandshapes on warming amorphous dipropargyl ether, and tests and predictions are described. The suggestion that the results from dipropargyl ether warming experiments might pose problems in applying Beer's Law to astronomical observations is addressed.

Hudson, Reggie L.↗

NASA NTRS2017

IR Spectra and Properties of Solid Acetone, an Interstellar and Cometary Molecule

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

IR spectroscopy, band strengths, astrochemistry, a↗

NASA NTRS2020

Infrared spectra and optical constants of astronomical ices: III. Propane, propylene, and propyne

Infrared (IR) spectra of the hydrocarbon ices C3H8 (propane), C3H6 (propylene, propene), and C3H4 (propyne, methylacetylene) are relevant to the study of the low-temperature chemistry and spectroscopy of objects within and beyond the Solar System, but IR band strengths and absorption coefficients are lacking for these compounds. Here we present new IR spectra of crystalline and non-crystalline forms of C3H8, C3H6, and C3H4. Measurements of ice density and refractive index also are reported, two quantities needed to compute IR absorption coefficients, band strengths, optical constants, and, ultimately, abundances of propane, propylene, and propyne in extraterrestrial environments and in laboratory experiments. Suggestions and interpretations are offered regarding the multiple crystalline forms of propane and propylene observed. Applications and extensions are described.

Reggie L. Hudson↗

NASA NTRS2020

Infrared Spectra and Optical Constants of Astronomical Ices: III. Propane, Propylene, and Propyne

Ices↗

NASA NTRS2020

Infrared spectra and optical constants of astronomical ices: III. Propane, propylene, and propyne

Infrared (IR) spectra of the hydrocarbon ices C3H8 (propane), C3H6 (propylene, propene), and C3H4 (propyne, methylacetylene) are relevant to the study of the low-temperature chemistry and spectroscopy of objects within and beyond the Solar System, but IR band strengths and absorption coefficients are lacking for these compounds. Here we present new IR spectra of crystalline and non-crystalline forms of C3H8, C3H6, and C3H4. Measurements of ice density and refractive index also are reported, two quantities needed to compute IR absorption coefficients, band strengths, optical constants, and, ultimately, abundances of propane, propylene, and propyne in extrater-restrial environments and in laboratory experiments. Suggestions and interpretations are offered regarding the multiple crystalline forms of propane and propylene observed. Applications and extensions are described.

Reggie L. Hudson↗

NASA NTRS2020

Infrared Spectra and Optical Constants of Astronomical Ices: III. Propane, Propylene, and Propyne

Reggie L Hudson↗

NASA NTRS2024

Chemical and Physical Properties of Cometary Dust

Cometary dust particles are best preserved remnants of the matter present at the onset of the formation of the Solar System. In Space missions, telescopic observations and laboratory analyses advanced the knowledge on the properties of cometary dust. the only samples certified with a cometary origin were returned by the Stardust space mission from comet 81P/Wild2. The “chondritic porous” (here called “chondritic anhydrous”) interplanetary dust particles (CA-IDPs) and micrometeorites (CP-MMs), and the ultracarbonaceous Antarctic MMs (UCAMMs) also show strong evidence for a cometary origin. The elemental composition of cometary dust is generally consistent with the chondritic (CI) composition, with the notable exception of elevated contents in carbon and nitrogen compared with CI. The organic matter of cometary dust is mixed with minor amounts of crystalline (at least 25% of the minerals) and amorphous mineral phases. The most abundant crystalline minerals are ferromagnesian silicates (olivine and low-Ca pyroxenes), but High-Ca pyroxenes, refractory minerals and Low Ni Fe sulfides are also present. The crystalline olivine and low-Ca pyroxene compositions can vary from their Mg-rich end-member (forsterite and enstatite) to relatively Fe-rich compositions. Refractory minerals as well as secondary minerals likeLIME (low-iron, Mn-enriched) olivines, unusual Fe sulfides or mineral aggregates of specific compositions like Kosmochloric high-Ca pyroxene and FeO-rich olivine - KOOL grains) are also found. The presence of carbonates in cometary dust is still debated, but a phyllosilicate-like phase was observed in a UCAMM. The abundance of pyroxene to olivine (in numbers) is larger than in primitive meteorites (e.g. the Px/Ol ratio is usually larger than 1). GEMS phases (glass with embedded metals and sulfides) are abundant in cometary dust, although not systematically found. Some of the organic matter present in cometary dust particle resembles the insoluble organic matter (IOM) present in primitive meteorites, but amorphous carbon and exotic (e.g. N-rich) organic phases are also present. The hydrogen isotopic composition of cometary dust particles (in the organic matter) is usually rich in deuterium, tracing a formation at very low temperatures, either in the protosolar cloud or in the outer regions of the protoplanetary disk. The presolar dust concentration in cometary dust can reach about 1%, which is the most elevated value observed in extraterrestrial samples. The size distribution of cometary dust in comet trails is well represented by a power-law distribution (differential size distribution) with a mean power index N typically ranging from -3 to -4. Polarimetric and light scattering studies of cometary dust suggest mixtures of porous agglomerates of sub-micrometer minerals with organic matter, which is compatible with the in situ analyses of 67P/Churyumov-Gerasimenko by MIDAS (Rosetta) and with the studies of it Stardust samples, CA-IDPs, CP-MMs and UCAMMs. Cometary dust particles have low tensile strength, and low density.

C. Engrand↗

NASA NTRS2020

An evolutionary system of mineralogy. Part II: Interstellar and solar nebula primary condensation mineralogy (>4.565 Ga)

The evolutionary system of mineralogy relies on varied physical and chemical attributes, including trace elements, isotopes, solid and fluid inclusions, and other information-rich characteristics, to understand processes of mineral formation and to place natural condensed phases in the deep-time context of planetary evolution. Part I of this system reviewed the earliest refractory phases that condense at T > 1000 K within the turbulent expanding and cooling atmospheres of highly evolved stars. Part II considers the subsequent formation of primary crystalline and amorphous phases by condensation in three distinct mineral-forming environments, each of which increased mineralogical diversity and distribution prior to the accretion of planetesimals >4.5 billion years ago. (1) Interstellar molecular solids: Varied crystalline and amorphous molecular solids containing primarily H, C, O, and N are observed to condense in cold, dense molecular clouds in the interstellar medium (10 < T < 20 K; P < 10−13 atm). With the possible exception of some nanoscale organic condensates preserved in carbonaceous meteorites, the existence of these phases is documented primarily by telescopic observations of absorption and emission spectra of interstellar molecules in radio, microwave, or infrared wavelengths. (2) Nebular and circumstellar ice: Evidence from infrared observations and laboratory experiments suggest that cubic H2O (“cubic ice”) condenses as thin crystalline mantles on oxide and silicate dust grains in cool, distant nebular and circumstellar regions where T ~100 K. (3) Primary condensed phases of the inner solar nebula: The earliest phase of nebular mineralogy saw the formation of primary refractory minerals that solidified through high-temperature condensation (1100 < T < 1800 K; 10−6 < P < 10−2 atm) in the solar nebula more than 4.565 billion years ago. These earliest mineral phases originating in our solar system formed prior to the accretion of planetesimals and are preserved in calcium-aluminum-rich inclusions, ultra-refractory inclusions, and amoeboid olivine aggregates.

Shaunna M. Morrison↗

NASA NTRS2024

Microgravity Effects on Nonequilibrium Melt Processing of Neodymium Titanate: Thermophysical Properties, Atomic Structure, Glass Formation and Crystallization

The relationships between materials processing and structure can vary between terrestrial and reduced gravity environments. As one case study, we compare the nonequilibrium melt processing of a rare-earth titanate, nominally 83TiO 2 -17Nd 2 O 3 , and the structure of its glassy and crystalline products. Density and thermal expansion for the liquid, supercooled liquid, and glass are measured over 300–1850 °C using the Electrostatic Levitation Furnace (ELF) in microgravity, and two replicate density measurements were reproducible to within 0.4%. Cooling rates in ELF are 40–110 °C s −1 lower than those in a terrestrial aerodynamic levitator due to the absence of forced convection. X-ray/neutron total scattering and Raman spectroscopy indicate that glasses processed on Earth and in microgravity exhibit similar atomic structures, with only subtle differences that are consistent with compositional variations of ~2 mol. % Nd 2 O 3 . The glass atomic network contains a mixture of corner- and edge-sharing Ti-O polyhedra, and the fraction of edge-sharing arrangements decreases with increasing Nd 2 O 3 content. X-ray tomography and electron microscopy of crystalline products reveal substantial differences in microstructure, grain size, and crystalline phases, which arise from differences in the melt processes.

thermophysical properties↗

NASA NTRS2025

JWST Reveals Spectral Tracers of Recent Surface Modification on Europa

Europa has been modified by a variety of geologic processes, exposing internally-derived materials that are heavily irradiated by charged particles trapped in Jupiter’s magnetosphere. Prior spectral analysis of H2O ice on Europa relied on low signal-to-noise data at wavelengths >2.5 µm, limiting assessment of a 3.1 µm Fresnel peak that is diagnostic of exposed crystalline ice. We report new measurements of H2O ice spectral features using high signal-to-noise data collected by the NIRSpec spectrograph (1.48 – 5.35 µm) on the James Webb Space Telescope. These data reveal a narrow 3.1 µm crystalline H2O ice Fresnel peak, which is primarily located at southern latitudes in Tara and Powys Regiones. Our analysis indicates that crystalline ice exposed in these low-latitude regiones is likely sustained by ongoing thermal (re)crystallization outpacing charged particle amorphization of the top ∼10 µm of Europa’s regolith over short timescales (<15 days). We also measured H2O ice features centered near 1.5 µm, 1.65 µm, and 2.0 µm, and a broad 3.6 µm H2O continuum peak, which are all stronger at northern latitudes, in contrast to the 3.1 µm Fresnel peak identified at southern latitudes. These results support the hypothesis that H2O ice in Europa’s regolith is vertically stratified, with amorphous ice grains dominating its exposed surface, except in Tara and Powys Regiones. We also find that a previously detected 4.38 µm 13CO2 feature is present almost exclusively at southern latitudes in Tara and Powys Regiones, likely derived from an internal source of carbon-bearing material.

Surface processes (2116)↗

DOE OSTI2020

Group-III nitride devices and systems on IBAD-textured substrates

A multilayer structure including a hexagonal epitaxial layer, such as GaN or other group III-nitride (III-N) semiconductors, a <111> oriented textured layer, and a non-single crystal substrate, and methods for making the same. The textured layer has a crystalline alignment preferably formed by the ion-beam assisted deposition (IBAD) texturing process and can be biaxially aligned. The in-plane crystalline texture of the textured layer is sufficiently low to allow growth of high quality hexagonal material, but can still be significantly greater than the required in-plane crystalline texture of the hexagonal material. The IBAD process enables low-cost, large-area, flexible metal foil substrates to be used as potential alternatives to single-crystal sapphire and silicon for manufacture of electronic devices, enabling scaled-up roll-to-roll, sheet-to-sheet, or similar fabrication processes to be used. The user is able to choose a substrate for its mechanical and thermal properties, such as how well its coefficient of thermal expansion matches that of the hexagonal epitaxial layer, while choosing a textured layer that more closely lattice matches that layer. Electronic devices such as LEDs can be manufactured from such structures. Because the substrate can act as both a reflector and a heat sink, transfer to other substrates, and use of external reflectors and heat sinks, is not required, greatly reducing costs. Large area devices such as light emitting strips or sheets may be fabricated using this technology.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Methods for depositing III-V compositions on silicon

The present disclosure relates to a method that includes directing a first precursor that includes a Group III element and a second precursor that includes a Group V element to a chamber containing crystalline silicon, where the crystalline silicon includes a substantially planar surface that is patterned with a plurality of v-grooves and the directing results in the forming of a III-V crystal preferentially on a (111) Si surface of the crystalline silicon.

Warren, Emily Lowell↗

DOE OSTI2023

Anisotropy in Thermal Conductivity of Ga2O3 under Irradiation: Ab-initio Investigations

Ga2O3 is a wide-bandgap semiconducting material known for its high breakdown electric field and thermal stability. Its various crystalline forms have shown great potential in power electronics, optoelectronics, and high-temperature applications. Specifically, ß-Ga2O3 has been recognized for its suitability in neutron and gamma radiation detection, making it ideal for sensor and detector applications [1]. Notably, ß-Ga2O3 exhibits anisotropic thermal conductivity, meaning that the magnitude of thermal conductivity varies with the crystallographic direction [2]. Under neutron irradiation, Ga2O3 undergoes a significant phenomenon, resulting in the formation of Helium bubbles within its crystalline matrix. The presence of Helium in Ga2O3 has been found to influence the material's anisotropic thermal conductivity. In this study, the objectives were twofold: firstly, to employ Density Functional Theory (DFT) to determine the most probable sites of Helium occupation in ß-Ga2O3, and secondly, to investigate the anisotropic variation in thermal conductivity when Helium is present in the crystalline matrix of ß-Ga2O3. These ab-initio DFT studies provide crucial insights into understanding the behavior of Helium in Ga2O3 and its impact on thermal conductivity, which can contribute to further advancements in sensor and detector applications based on this wide-bandgap semiconductor.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Group-III nitride devices and systems on IBAD-textured substrates

A multilayer structure including a hexagonal epitaxial layer, such as GaN or other group III-nitride (III-N) semiconductors, a <111>oriented textured layer, and a non-single crystal substrate, and methods for making the same. The textured layer has a crystalline alignment preferably formed by the ion-beam assisted deposition (IBAD) texturing process and can be biaxially aligned. The in-plane crystalline texture of the textured layer is sufficiently low to allow growth of high quality hexagonal material, but can still be significantly greater than the required in-plane crystalline texture of the hexagonal material. The IBAD process enables low-cost, large-area, flexible metal foil substrates to be used as potential alternatives to single-crystal sapphire and silicon for manufacture of electronic devices, enabling scaled-up roll-to-roll, sheet-to-sheet, or similar fabrication processes to be used. The user is able to choose a substrate for its mechanical and thermal properties, such as how well its coefficient of thermal expansion matches that of the hexagonal epitaxial layer, while choosing a textured layer that more closely lattice matches that layer. Electronic devices such as LEDs can be manufactured from such structures. Because the substrate can act as both a reflector and a heat sink, transfer to other substrates, and use of external reflectors and heat sinks, is not required, greatly reducing costs. Large area devices such as light emitting strips or sheets may be fabricated using this technology.

Matias, Vladimir↗

DOE OSTI2024

Method for implant and anneal for high voltage field effect transistors

In an example, the present invention provides a method of forming a semiconductor device on a gallium and nitrogen containing material. The method includes providing a substrate member comprising a surface region, the substrate member comprising a gallium and nitrogen bearing material. The method includes causing an implanted species to electrically activate the implant profile while removing one or more crystalline damage from the epitaxial material to change the amorphous state to a single crystalline state, and thereby creating a substantially electrically activated crystalline material.

Shealy, James R.↗