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NASA NTRS1995

Growth of single crystals of organic salts with large second-order optical nonlinearities by solution processes for devices

Data obtained from the electric field induced second harmonic generation (EFISH) and Kurtz Powder Methods will be provided to MSFC for further refinement of their method. A theoretical model for predicting the second-order nonlinearities of organic salts is being worked on. Another task is the synthesis of a number of salts with various counterions. Several salts with promising SHG activities and new salts will be tested for the presence of two crystalline forms. The materials will be recrystallized from dry and wet solvents and compared for SHG efficiency. Salts that have a high SHG efficiency and no tendency to form hydrates will be documented. The synthesis of these materials are included in this report. A third task involves method to aid in the growth of large, high quality single crystals by solution processes. These crystals will be characterized for their applicability in the fabrication of devices that will be incorporated into optical computers in future programs. Single crystals of optimum quality may be obtained by crystal growth in low-gravity. The final task is the design of a temperature lowering single crystal growth apparatus for ground based work. At least one prototype will be built.

Leslie, Thomas M.↗

NASA NTRS2003

Palagonitic (Not Andesitic) Mars: Evidence from Thermal Emission and VNIR Spectra of Palgonitic Alteration Rinds on Basaltic Rock

Visible and near-IR (VNIR) spectra of both Martian bright and dark regions are characterized by a ferric absorption edge extending from approx. 400 to 750 nm, with bright regions having about twice the reflectivity at 750 nm as dark regions. Between 750 nm to beyond 2000 nm, bright and dark regions have nearly constant and slightly negative spectral slopes, respectively. Depending on location, bright regions have shallow reflectivity minima in the range 850-910 nm that are attributed to ferric oxides. Similarly, dark regions have shallow reflectivity minima near approx. 950 and 1700-2000 nm that are attributed to ferrous silicate minerals (pyroxene). Among terrestrial geologic materials, the best spectral analogues for Martian bright regions are certain palagonitic tephras from Mauna Kea Volcano (Hawaii). By definition, palagonite is a "yellow or orange isotropic mineraloid formed by hydration and devitrification of basaltic glass". The ferric pigment in palagonite is nanometer-sized ferric oxide particles (np-Ox) dispersed throughout the hydrated basaltic glass matrix. The hydration state of the np-Ox particles is not known, but the best Martian spectral analogues contain allophane-like materials and not crystalline phyllosilicates.

R V Morris↗

NASA NTRS2003

Infrared Spectroscopy of the Dust in Comets and Relationships to Interstellar Dust

Infrared spectroscopy of the dust in comets reveals a complex mix of silicate materials, including both crystalline and non-crystalline components of both olivine (forsterite) and pyroxene composition. These various components do not necessarily share a common origin. Since comets formed in cold regions of the solar nebula, pre-solar grains in the nebula could have been accreted into comets with little alteration. Some of the cometary silicates may be of circumstellar (formed in circumstellar outflows of evolved stars) or interstellar (formed in dense region of the interstellar medium) origin. Spectral similarities to both circumstellar and interstellar silicates are seen in comet spectra. the short-period Kuiper Belt comets) show weak or no spectral features. The lack of features is generally explained as a particle size effect: the small silicate grains are embedded in larger, optically thick particles. However, compositional differences cannot be ruled out. For example, no unambiguous signature of forsterite has yet been seen in the spectrum of a short-period comet. Thus, the Stardust sample from short-period comet P/Wild 2 will be extremely valuable. Not only grain by grain composition and isotopic ratios but also grain morphology, irradiation history, and evidence of organic refractory mantles are important for understanding their origin. The relative abundance and distinguishing characteristics of the various crystalline and non-crystalline silicate components needs to be established. While some comets, such as Hale-Bopp, display a rich infrared spectrum, others (particularly

Hanner, Martha S.↗

NASA NTRS2004

Palagonitic Mars: A Basalt Centric View of Surface Composition and Aqueous Alteration

Palagonitic tephra from certain areas on Mauna Kea Volcano (Hawaii) are well-established spectral and magnetic analogues of high-albedo regions on Mars. By definition, palagonite is "a yellow or orange isotropic mineraloid formed by hydration and devitrification of basaltic glass." The yellow to orange pigment is nanometer-sized ferric oxide particles (np-Ox) dispersed throughout the hydrated basaltic glass matrix. The hydration state of the np-Ox particles and the matrix is not known, but the best Martian spectral analogues contain allophane-like materials and not crystalline phyllosilicates. Martian low-albedo regions are also characterized by a palagonite-like ferric absorption edge, but, unlike the highalbedo regions, they also show evidence for absorption by ferrous iron. Thermal emission spectra (TES) obtained by the Mars Global Surveyor Thermal Emission Spectrometer suggest that basaltic (surface Type 1) and andesitic (surface Type 2) volcanic compositions preferentially occur in southern (Syrtis Major) and northern (Acidalia) hemispheres, respectively. The absence of a ferric-bearing component in the modeling of TES spectra is in apparent conflict with VNIR spectra of Martian dark regions, as discussed above. However, the andesitic spectra have also been interpreted as oxidized basalt using phyllosilicates instead of high-SiO2 glass as endmembers in the spectral deconvolution of surface Type 2 TES spectra. We show here that laboratory VNIR and TES spectra of rinds on basaltic rocks are spectral endmembers that provide a consistent explanation for both VNIR and TES data of Martian dark regions.

Morris, R. V.↗

NASA NTRS2006

Dust Spectroscopy and the Nature of Grains

Ground-based, air-borne and space-based, infrared spectra of a wide variety of objects have revealed prominent absorption and emission features due to large molecules and small dust grains. Analysis of this data reveals a highly diverse interstellar and circumstellar grain inventory, including both amorphous materials and highly crystalline compounds (silicates and carbon). This diversity points towards a wide range of physical and chemical birthsites as well as a complex processing of these grains in the interstellar medium. In this talk, I will review the dust inventory contrasting and comparing both the interstellar and circumstellar reservoirs. The focus will be on the processes that play a role in the lifecycle of dust in the interstellar medium.

Tielens, A. G. G. M.↗

NASA NTRS2013

Detecting Nanophase Weathering Products with CheMin: Reference Intensity Ratios of Allophane, Aluminosilicate Gel, and Ferrihydrite

X-ray diffraction (XRD) data collected of the Rocknest samples by the CheMin instrument on Mars Science Laboratory suggest the presence of poorly crystalline or amorphous materials [1], such as nanophase weathering products or volcanic and impact glasses. The identification of the type(s) of X-ray amorphous material at Rocknest is important because it can elucidate past aqueous weathering processes. The presence of volcanic and impact glasses would indicate that little chemical weathering has occurred because glass is highly susceptible to aqueous alteration. The presence of nanophase weathering products, such as allophane, nanophase iron-oxides, and/or palagonite, would indicate incipient chemical weathering. Furthermore, the types of weathering products present could help constrain pH conditions and identify which primary phases altered to form the weathering products. Quantitative analysis of phases from CheMin data is achieved through Reference Intensity Ratios (RIRs) and Rietveld refinement. The RIR of a mineral (or mineraloid) that relates the scattering power of that mineral (typically the most intense diffraction line) to the scattering power of a separate mineral standard such as corundum [2]. RIRs can be calculated from XRD patterns measured in the laboratory by mixing a mineral with a standard in known abundances and comparing diffraction line intensities of the mineral to the standard. X-ray amorphous phases (e.g., nanophase weathering products) have broad scattering signatures rather than sharp diffraction lines. Thus, RIRs of X-ray amorphous materials are calculated by comparing the area under one of these broad scattering signals with the area under a diffraction line in the standard. Here, we measured XRD patterns of nanophase weathering products (allophane, aluminosilicate gel, and ferrihydrite) mixed with a mineral standard (beryl) in the CheMinIV laboratory instrument and calculated their RIRs to help constrain the abundances of these phases in the Rocknest samples.

Rampe, E. B.↗

NASA NTRS2014

Final Reports of the Stardust ISPE: Seven Probable Interstellar Dust Particles

The Stardust spacecraft carried the first spaceborne collector specifically designed to capture and return a sample of contemporary interstellar dust to terrestrial laboratories for analysis [1]. The collector was exposed to the interstellar dust stream in two periods in 2000 and 2002 with a total exposure of approximately 1.8 10(exp 6) square meters sec. Approximately 85% of the collector consisted of aerogel, and the remainder consisted of Al foils. The Stardust Interstellar Preliminary Examination (ISPE) was a consortiumbased effort to characterize the collection in sufficient detail to enable future investigators to make informed sample requests. Among the questions to be answered were these: How many impacts are consistent in their characteristics with interstellar dust, with interplanetary dust, and with secondary ejecta from impacts on the spacecraft? Are the materials amorphous or crystalline? Are organics detectable? An additional goal of the ISPE was to develop or refine the techniques for preparation, analysis, and curation of these tiny samples, expected to be approximately 1 picogram or smaller, roughly three orders of magnitude smaller in mass than the samples in other small particle collections in NASA's collections - the cometary samples returned by Stardust, and the collection of Interplanetary Dust Particles collected in the stratosphere.

Allen, Carlton↗

DOE OSTI2021

Direct Recycling R&D at the ReCell Center

The expected rapid growth in electric vehicle deployment will inevitably be followed by a corresponding rise in the supply of end-of-life vehicles and their lithium-ion batteries (LIBs). The batteries may be reused, but will eventually be spent and provide a potential domestic resource that can help supply materials for future battery production. However, commercial recycling processes depend on profits from recovery of cobalt, use of which is being reduced in new cathode chemistries. The U.S. Department of Energy, therefore, established the ReCell Center in early 2019 to develop robust LIB recycling technology that would be economical even for batteries that contain no cobalt. The central feature of the technology is recovery of the cathode material with its unique crystalline cathode morphology intact in order to retain its value and functionality. Other materials are recovered as well in order to maximize revenues and minimize waste-handling costs. Analysis and modeling serve to evaluate and compare process options so that we can identify those that will be most economical while still minimizing energy use and environmental impacts. This paper provides background and describes highlights of the center’s first 2 years of operation.

Gaines, Linda (ORCID:0000000237263387)↗

DOE OSTI2023

Electrolyte-Induced Restructuring of Acid-Stable Oxygen Evolution Catalysts

Crystalline metal oxide catalysts operating under oxygen evolution reaction (OER) conditions invariably restructure, resulting in active sites with hydroxo/oxo species in an amorphous environment. An increase in the population of terminal hydroxo/oxo species (i.e., edge sites) facilitates proton-coupled electron-transfer (PCET) kinetics for oxygen generation and thus improves catalyst competency. While amorphous films benefit from a greater density of active sites, they suffer from diminished charge transport as compared to that of extended crystalline lattices. Managing this amorphous–crystalline dichotomy is essential when designing OER catalysts, which we highlight with the examination of electrodeposited PbO x materials, which historically are very poor OER catalysts. Along these lines, the presence of phosphate during PbO x electrodeposition truncates the growth of an extended lattice owing to its strong bonding to oxide surfaces to afford an amorphous catalyst film (A-PbO x ) with significant charge-transfer resistance (138 ± 42 Ω) and poor OER kinetics (420 ± 105 mV dec –1 Tafel slope). Conversely, electrodeposition of Pb 2+ in the presence of less coordinating electrolytes such as nitrate affords crystalline β-PbO2 with improved charge-transfer resistance (42.6 ± 1.1 Ω), though still poor OER kinetics (134 ± 36 mV dec –1 Tafel slope). By operating amorphous A-PbOx in less coordinating electrolytes, however, a new partially crystalline material can be generated (μc-PbO x ) with further reduced charge-transfer resistance (33.0 ± 1.4 Ω) and improved OER kinetics (70 ± 15 mV dec –1 Tafel slope). The enhanced OER activity of μc-PbO x is the result of coupling the high edge-site population of an amorphous PbOx phase with crystalline-like charge transport properties. Finally, the ability to use an electrolyte to induce OER activity in an inactive amorphous form of PbO x highlights the benefits of optimizing the amorphous–crystalline phase compositions in the design of active OER catalysts.

catalysts↗

DOE OSTI2022

Characterization of Shallow, Undoped Ge/SiGe Quantum Wells Commercially Grown on 8-in. (100) Si Wafers

Hole spins in Ge quantum wells have shown success in both spintronic and quantum applications, thereby increasing the demand for high-quality material. We performed material analysis and device characterization of commercially grown shallow and undoped Ge/SiGe quantum well heterostructures on 8-in. (100) Si wafers. Material analysis reveals the high crystalline quality, sharp interfaces, and uniformity of the material. We demonstrate a high mobility (1.7 × 10 5 cm 2 V –1 s –1 ) 2D hole gas in a device with a conduction threshold density of 9.2 × 10 10 cm –2 . We study the use of surface preparation as a tool to control barrier thickness, density, mobility, and interface trap density. We report interface trap densities of 6 × 10 12 eV –1 . Our results validate the material’s high quality and show that further investigation into improving device performance is needed. We conclude that surface preparations which include weak Ge etchants, such as dilute H 2 O 2 , can be used for postgrowth control of quantum well depth in Ge-rich SiGe while still providing a relatively smooth oxide–semiconductor interface. Our results show that interface state density is mostly independent of our surface preparations, thereby implying that a Si cap layer is not necessary for device performance. Transport in our devices is instead limited by the quantum well depth. Commercially sourced Ge/SiGe, such as studied here, will provide accessibility for future investigations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Nanometer scale nonvolatile memory device and method for storing binary and quantum memory states

Example implementations include an electronic memory device with a metallic layer having a first planar crystalline structure, a first encapsulating layer including an encapsulating material having a second planar crystalline structure, and disposed adjacent to a first planar surface of the metallic layer, and a second encapsulating layer including the encapsulating material, and disposed adjacent to a second planar surface of the metallic layer. Example implementations also include a method of depositing graphite crystals onto a substrate to form a gate bottom layer, depositing BN crystals onto the graphite bottom layer to form a BN bottom layer, depositing tungsten ditelluride (WTe2) crystals onto the BN bottom layer to form a metallic layer, depositing the BN crystals onto the BN bottom layer and the metallic layer to form a BN top layer, and depositing the graphite crystals onto the BN top layer to form a gate top layer.

Xiao, Jun↗

DOE OSTI2021

Characterization of front contact degradation in monocrystalline and multicrystalline silicon photovoltaic modules following damp heat exposure

Reliability and durability tests play a key role in the photovoltaic (PV) industry by minimizing potential failure risks for both existing and new cell and module technologies. In this work, a detailed study of contact degradation in monocrystalline and multicrystalline PV modules is performed. The modules are subjected to a sequence of damp heat (DH) exposures followed by electrical characterization after each step. Electroluminescence (EL) imaging shows different darkening patterns for monocrystalline modules compared to multicrystalline modules; the former shows darkening near the busbars and the latter shows it across virtually the entire cell surface. The primary loss mechanism is confirmed to be resistive after comparing the current-voltage (I–V) characteristics at each DH exposure step. Representative samples have been cored out from both the degraded modules and controls for materials characterization to gain further insights into the degradation mechanism. Top-down and cross-sectional scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and top-down high-resolution X-ray photoelectron spectroscopy (XPS) analysis performed on the cored samples confirm the degradation is due to metallization corrosion. Our study suggests that the difference in the darkening pattern can most likely be attributed to the different silver paste composition used for contacting each cell technology, particularly the composition of the glass frit.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Commutative Algebra Modeling in Materials Science – A Case Study on Metal–Organic Frameworks (MOFs)

Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract algebra that has been rarely applied in data and material sciences. We introduce the first ever commutative algebra modeling and prediction in materials science. Specifically, category-specific commutative algebra (CSCA) is proposed as a new framework for MOF representation and learning. It integrates element-based categorization with multiscale algebraic invariants to encode both local coordination motifs and global network organization of MOFs. These algebraically consistent, chemically aware representations enable compact, interpretable, and data efficient modeling of MOF properties such as Henry’s constants and uptake capacities for common gases. Compared to traditional geometric and graph-based approaches, CSCA achieves comparable or superior predictive accuracy while substantially improving interpretability and stability across data sets. By aligning commutative algebra with the chemical hierarchy, the CSCA establishes a rigorous and generalizable paradigm for understanding structure and property relationships in porous materials and provides a nonlinear algebra-based framework for data-driven material discovery.

Khaemba, Caleb S.↗

DOE OSTI2025

Segregation of Chromium and Titanium in Sapphire Optical Fiber Grown via the Laser-Heated Pedestal Growth Technique

Our research involves growth of single crystal (SC) optical fibers to be used for sensing applications in harsh environments. Silica optical fibers are an affordable and reliable option for a wide variety of applications including optical fiber sensors and fiber lasers. However, for applications in harsh environments, such as high temperatures, radioactivity, corrosivity, etc., silica fibers are not suitable due to their instability under such conditions. Fibers composed of SC materials such as sapphire and YAG are mechanically, chemically, and thermally more robust to harsh conditions, and thus are more appropriate for sensing applications in environments such as nuclear reactors, jet engines, and boiler. However, SC fibers grown via the laser-heated pedestal growth (LHPG) technique do not intrinsically have a functional cladding layer. A cladding layer is required to reduce the modal volume for distributed sensing applications, to reduce frustrated total internal reflection induced by surface contact of the fiber in certain applications, and to improve transmissivity. Our lab investigates introduction of dopant materials during LHPG to induce an effective core-cladding structure while maintain the crystallinity of the host material. This process results in optical fiber that is not only robust to harsh environments, but also has improved optical properties for distributed sensor applications.

distributed sensing↗

DOE OSTI2025

Segregation of Chromium and Titanium in Sapphire Optical Fiber Grown via the Laser-Heated Pedestal Growth Technique

distributed sensing↗

DOE OSTI2020

Mesoporous materials and processes for preparation thereof

A process for preparing a mesoporous material, e.g., transition metal oxide, sulfide, selenide or telluride, Lanthanide metal oxide, sulfide, selenide or telluride, a post-transition metal oxide, sulfide, selenide or telluride and metalloid oxide, sulfide, selenide or telluride. The process comprises providing an acidic mixture comprising a metal precursor, an interface modifier, a hydrotropic or lyotropic ion precursor, and a surfactant; and heating the acidic mixture at a temperature and for a period of time sufficient to form the mesoporous material. A mesoporous material prepared by the above process. A method of controlling nano-sized wall crystallinity and mesoporosity in mesoporous materials. The method comprises providing an acidic mixture comprising a metal precursor, an interface modifier, a hydrotropic or lyotropic ion precursor, and a surfactant; and heating the acidic mixture at a temperature and for a period of time sufficient to control nano-sized wall crystallinity and mesoporosity in the mesoporous material. Mesoporous materials and a method of tuning structural properties of mesoporous materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Mesoscale-architecture-based crack evolution dictating cycling stability of advanced lithium ion batteries

The cracking phenomenon of Ni-rich NMC (LiNixMnyCo1-x-yO2, x = 0.6) secondary particles is frequently discovered and believed to be one of critical reasons deteriorating the long-term cycling stability of NMC cathode in lithium ion batteries (LIBs). However, the initiation and evolution of those cracks is still controversial due to the limited quantification especially by in situ monitoring, leading to the challenge of identifying an efficient approach to inhibit the formation of the fractures during repeated cycling. Herein, the irreversible, anisotropic cycling lattice and mesoscale expansion/shrinkage of nano-grain during the first cycle, as revealed by in situ X-ray diffraction (XRD) and in situ atomic force microscopy (AFM), have been quantified and confirmed to be the dominant driving forces of microcracks initiation at the grain boundaries. These microcracks preferentially nucleates at the core region with random oriented nano-grains in early stage. The further growth and aggregation of microcracks into macrocrack eventually results in microfracture propagation radially outward to the periphery region with more uniform nano-grain orientation. This mesoscale nano-grain architecture controlled cracking process highlight the importance of predictive synthesis of cathode materials with controllable multiscale crystalline architecture for high-performance LIBs.

25 ENERGY STORAGE↗

DOE OSTI2021

In Situ Methods for Metal-Flux Synthesis in Inert Environments

Flux growth synthesis is an advantageous synthetic method as it allows for the growth of single crystals of both congruently melting and metastable phases. The determination of synthetic parameters for the flux growth of new crystalline phases is complex as many factors and parameters need to be considered, such as purity and morphology of starting material and heating profile variables including maximum temperature, dwell time, cooling rate and flux removal temperature. In situ monitoring of crystallite growth can lead to elucidation of reaction intermediates and growth mechanisms. The determination of pivotal reaction parameters can revolutionize the way growth parameters are selected. In this work, we report a new sample environment and furnace apparatus for synchrotron in situ synthesis of crystalline materials, including flux grown intermetallics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗