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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Growth of PrCo 2 single crystals with a Boron Nitride crucible

Single crystals of PrCo 2 have been grown from flux starting from Pr 0.44 Co 0.56 that was synthesized by arc melting of stoichiometric mixtures of the elements. The Pr 0.44 Co 0.56 ingot was loaded in a Boron Nitride (BN) crucible and sealed inside a quartz tube under vacuum. The quartz ampoule was heated to 1203 K, and then slowly cooled down to 923 K at a rate of 2 K/h. The obtained crystals have octahedral shapes and are of cubic C15 Laves phase structure confirmed by room temperature powder and single-crystal X-ray diffraction measurements. Magnetic susceptibility data show the Curie temperature T C = 46.7 K. The experimental value of saturation magnetization M s = 3.2 μ B /f.u is consistent with our theoretical calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Exploiting Acoustic Anisotropy to Detect Recrystallization in a Ni Single Crystal Using Ultrasonic Nondestructive Inspection

Ultrasonic inspection was used to detect regions of recrystallization (RX) within a single crystal of Ni. RX can produce polycrystalline regions within single-crystal (SX) materials. Because RX regions act as initiator sites for failure by fatigue-crack growth in otherwise SX Ni-based superalloys, RX is an issue of direct concern for the service life of high-performance turbine blades. Detection and discrimination of RX regions in single-crystal materials are significant challenges for current nondestructive inspection technologies. The present study leverages the elastic anisotropy of single crystals, which produces acoustic anisotropy, to ultrasonically detect and characterize RX regions produced within single-crystal specimens. Single crystals of pure Ni were processed to create controlled regions of RX. These specimens were ultrasonically examined in an immersion tank using a high-resolution, polyvinylidene fluoride transducer to detect acoustic impedance changes across the boundaries between different crystals (i.e., grains) within the RX region. Data from time-of-flight and absolute peak amplitude measurements were used to create acoustic images that were compared against electron microscope images of the RX regions. The ultrasonic inspection technique described here successfully detected not only the locations of RX regions, but also the approximate sizes and shapes of the RX regions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Growth and characterization of diammonium copper disulphate hexahydrate single crystal

Graphical abstract: Diammonium copper disulphate hexahydrate (DACS) is one of the most promising inorganic dielectric crystals with exceptional mechanical properties. Good quality crystals of DACS were grown by using solution method in a period of 30 days. The grown crystals were subjected to single crystal X-ray diffraction analysis in order to establish their crystalline nature. Thermo gravimetric, differential thermal analysis, FTIR, and UV–vis–NIR analysis were performed for the crystal. Several solid state physical parameters have been determined for the grown crystals. The dielectric constant and the dielectric loss and AC conductivity of the grown crystal were studied as a function of frequency and temperature has been calculated and plotted. - Highlights: • Diammonium copper disulphate is grown for the first time and CCDC number obtained. • Thermal analysis is done to see the stability range of the crystals. • Band gap and UV cut off wavelength of the crystal are determined to be 2.4 eV and 472.86 nm, respectively. • Dielectric constant, dielectric loss and AC conductivity are plotted as a function of applied field. - Abstract: Diammonium copper disulphate hexahydrate is one of the most promising inorganic crystals with exceptional dielectric properties. A good quality crystal was harvested in a 30-day period using solution growth method. The grown crystal was subjected to various characterization techniques like single crystal X-ray diffraction analysis, thermo gravimetric, differential thermal analysis, FTIR, and UV–vis–NIR analysis. Unit cell dimensions of the grown crystal have been identified from XRD studies. Functional groups of the title compounds have been identified from FTIR studies. Thermal stability of the samples was checked by TG/DTA studies. Band gap of the crystal was calculated. The dielectric constant and dielectric loss were studied as a function of frequency of the applied field. AC conductivity was plotted as a function of temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Spin dynamics, electronic, and thermal transport properties of two-dimensional CrPS{sub 4} single crystal

2-Dimensional (2D) CrPS{sub 4} single crystals have been grown by the chemical vapor transport method. The crystallographic, magnetic, electronic, and thermal transport properties of the single crystals were investigated by the room-temperature X-ray diffraction, electrical resistivity ρ(T), specific heat C{sub P}(T), and the electronic spin response (ESR) measurements. CrPS{sub 4} crystals crystallize into a monoclinic structure. The electrical resistivity ρ(T) shows a semiconducting behavior with an energy gap E{sub a} = 0.166 eV. The antiferromagnetic transition temperature is about T{sub N} = 36 K. The spin flipping induced by the applied magnetic field is observed along the c axis. The magnetic phase diagram of CrPS{sub 4} single crystal has been discussed. The extracted magnetic entropy at T{sub N} is about 10.8 J/mol K, which is consistent with the theoretical value R ln(2S + 1) for S = 3/2 of the Cr{sup 3+} ion. Based on the mean-field theory, the magnetic exchange constants J{sub 1} and J{sub c} corresponding to the interactions of the intralayer and between layers are about 0.143 meV and −0.955 meV are obtained based on the fitting of the susceptibility above T{sub N}, which agree with the results obtained from the ESR measurements. With the help of the strain for tuning the magnetic properties, monolayer CrPS{sub 4} may be a promising candidate to explore 2D magnetic semiconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Investigation and characterization of ZnO single crystal microtubes

Morphological, structural, and optical characterization of microwave synthesized ZnO single crystal microtubes were investigated in this work. The structure and morphology of the ZnO microtubes are characterized using X-ray diffraction (XRD), single crystal diffraction (SCD), field emission scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDX), and transmission electron microscopy (TEM). The results reveal that the as-synthesized ZnO microtube has a highly regular hexagonal cross section and smooth surfaces with an average length of 650–700 μm, an average outer diameter of 50 μm and wall thickness of 1–3 μm, possessing a single crystal wurtzite hexagonal structure. Optical properties of ZnO single crystal microtubes were investigated by photoluminescence (PL) and ultraviolet-visible (UV-vis) absorption techniques. Room-temperature PL spectrum of the microtube reveal a strong UV emission peak at around 375.89 nm and broad and a weak visible emission with a main peak identified at 577 nm, which was assigned to the nearest band-edge emission and the deep-level emission, respectively. The band gap energy of ZnO microtube was found to be 3.27 eV. - Highlights: • ZnO microtube length of 650–700 μm, diameter of 50 μm, wall thickness of 1–3 μm • ZnO microtube possesses a single crystal wurtzite hexagonal structure. • The crystal system is hexahedral oriented along a-axis with indices of (100). • A strong and sharp UV emission at 375.89 nm (3.29 eV) • One prominent absorption band around 378.88 nm (3.27 eV)

36 MATERIALS SCIENCE↗
NASA NTRS1988

Fatigue damage modeling for coated single crystal superalloys

A high temperature, low-cycle fatigue life prediction method for coated single crystal nickel-base superalloys is being developed. The method is being developed for use in predicting crack initiation life of coated single crystal turbine airfoils. Although the models are being developed using coated single crystal PWA 1480, they should be readily adaptable to other coated nickel-base single crystal materials. The coatings choosen for this effort were of two generic types: a low pressure plasma sprayed NiCoCrAlY overlay, designated PWA 286, and an aluminide diffusion, designated PWA 273. In order to predict the useful crack initiation life of airfoils, the constitutive and failure behavior of the coating/substrate combination must be taken into account. Coatings alter the airfoil surface microstructure and are a primary source from which cracks originate. The adopted life prediction approach addresses this complexity by separating the coating and single crystal crack initiation regimes. This provides a flexible means for using different life model formulations for the coating and single crystal materials. At the completion of this program, all constitutive and life model formulations will be available in equation form and as software. The software will use the MARC general purpose finite element code to drive the constitutive models and calculate life parameters.

Nissley, David M.↗
DOE OSTI2011

Synthesis, Crystal Structure, and Magnetism of β-Fe1.00(2)Se1.00(3) Single Crystals

Understanding iron-based superconductors requires high-quality impurity-free single crystals. So far they have been elusive for {beta}-FeSe and extraction of intrinsic materials properties has been compromised by several magnetic-impurity phases. Here, we report synchrotron-clean {beta}-FeSe superconducting single crystals grown via LiCl/CsCl flux method. Phase purity yields evidence for a defect-induced weak ferromagnetism that coexists with superconductivity below T{sub c}. In contrast to Fe{sub 1+y}Te-based superconductors, our results reveal that the interstitial Fe(2) site is not occupied and that all contribution to density of states at the Fermi level must come from in-plane Fe(1).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Shock compression and release of a -axis magnesium single crystals: Anisotropy and time dependent inelastic response

Here, to gain insight into inelastic deformation mechanisms for shocked hexagonal close-packed (hcp) metals, particularly the role of crystal anisotropy, magnesium (Mg) single crystals were subjected to shock compression and release along the a-axis to 3.0 and 4.8 GPa elastic impact stresses. Wave profiles measured at several thicknesses, using laser interferometry, show a sharply peaked elastic wave followed by the plastic wave. Additionally, a smooth and featureless release wave is observed following peak compression. When compared to wave profiles measured previously for c-axis Mg, the elastic wave amplitudes for a-axis Mg are lower for the same propagation distance, and less attenuation of elastic wave amplitude is observed for a given peak stress. The featureless release wave for a-axis Mg is in marked contrast to the structured features observed for c-axis unloading. Numerical simulations, using a time-dependent anisotropic modeling framework, showed that the wave profiles calculated using prismatic slip or (10$\bar{1}$2) twinning, individually, do not match the measured compression profiles for a-axis Mg. However, a combination of slip and twinning provides a good overall match to the measured compression profiles. In contrast to compression,prismatic slip alone provides a reasonable match to the measured release wave profiles; (10$\bar{1}$2) twinning due to its uni-directionality is not activated during release. The experimental results and wave profile simulations for a-axis Mg presented here are quite different from the previously published c-axis results, demonstrating the important role of crystal anisotropy on the time-dependent inelastic deformation of Mg single crystals under shock compression and release.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Conformal PEDOT Coating Enables Ultra-High-Voltage and High-Temperature Operation for Single-Crystal Ni-Rich Cathodes

Single-crystal Ni-rich Li[Ni x Mn y Co 1-x-y ]O 2 (SC-NMC) cathodes represent a promising approach to mitigate the cracking issue of conventional polycrystalline cathodes. However, many reported SC-NMC cathodes still suffer from unsatisfactory cycling stability, particularly under high charge cutoff voltage and/or elevated temperature. Herein, we report an ultraconformal and durable poly(3,4-ethylenedioxythiophene) (PEDOT) coating for SC-NMC cathodes using an oxidative chemical vapor deposition (oCVD) technique, which significantly improves their high-voltage (4.6 V) and high-temperature operation resiliency. The PEDOT coated SC LiNi 0.83 Mn 0.1 Co 0.07 O 2 (SC-NMC83) delivers an impressive capacity retention rate of 96.7% and 89.5% after 100 and 200 cycles, respectively. Significantly, even after calendar aging at 45 degrees C and 4.6 V, the coated cathode can still retain 85.3% (in comparison with 59.6% for the bare one) of the initial capacity after 100 cycles at a 0.5 C rate. Synchrotron X-ray experiments and interface characterization collectively reveal that the conformal PEDOT coating not only effectively stabilizes the crystallographic structure and maintains the integrity of the particles but also significantly suppresses the electrolyte's corrosion, resulting in improved electrochemical/thermal stability. Our findings highlight the promise of an oCVD PEDOT coating for single-crystal Ni-rich cathodes to meet the grand challenge of high-energy batteries under extreme conditions.

25 ENERGY STORAGE↗
DOE OSTI2024

Optimized In Situ Doping Strategy Stabling Single-Crystal Ultrahigh-Nickel Layered Cathode Materials

Single-crystal Ni-rich cathodes offer promising prospects in mitigating intergranular microcracks and side reaction issues commonly encountered in conventional polycrystalline cathodes. However, the utilization of micrometer-sized single-crystal particles has raised concerns about sluggish Li + diffusion kinetics and unfavorable structural degradation, particularly in high Ni content cathodes. Herein, we present an innovative in situ doping strategy to regulate the dominant growth of characteristic planes in the singlecrystal precursor, leading to enhanced mechanical properties and effectively tackling the challenges posed by ultrahigh-nickel layered cathodes. Compared with the traditional dry-doping method, our in situ doping approach possesses a more homogeneous and consistent modifying effect from the inside out, ensuring the uniform distribution of doping ions with large radius (Nb, Zr, W, etc). Further, this mitigates the generally unsatisfactory substitution effect, thereby minimizing undesirable coating layers induced by different solubilities during the calcination process. Additionally, the uniformly dispersed ions from this in situ doping are beneficial for alleviating the two-phase coexistence of H2/H3 and optimizing the Li + concentration gradient during cycling, thus inhibiting the formation of intragranular cracks and interfacial deterioration. Consequently, the in situ doped cathodes demonstrate exceptional cycle retention and rate performance under various harsh testing conditions. Our optimized in situ doping strategy not only expands the application prospects of elemental doping but also offers a promising research direction for developing high-energy-density single-crystal cathodes with extended lifetime.

25 ENERGY STORAGE↗
DOE OSTI2020

Synthesis of Macroscopic Single Crystals of Ge 2 Sb 2 Te 5 via Single-Shot Femtosecond Optical Excitation

Using in situ electron diffraction techniques, we demonstrate that femtosecond optical excitation above a threshold fluence of the amorphous, as-deposited, phase change material Ge 2 Sb 2 Te 5 creates large, 100 μm scale single crystals. This is 2 orders of magnitude larger than previously reported grains synthesized via photoexcitation. Transmission electron microscopy shows that these large crystals are dewetted regions with a face-centered cubic structure. Energy-dispersive X-ray spectroscopy indicates that the crystals have the same composition as the initial amorphous phase. In this work, we present a theoretical model which shows that this arises from a crossover from a nucleation-dominated crystallization regime to a growth-dominated crystallization regime, and we show that the measured grain size is consistent with Johnson–Mehl–Avrami–Kolmogorov (JMAK) crystallization theory for temperatures near the melting temperature. The ability to grow macroscopic single crystals from an amorphous material, and on arbitrary amorphous substrates, opens up a large area of potential applications, as well as new opportunities for tuning the nucleation, growth, and switching characteristics of phase-change materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Study of single crystals of metal solid solutions

The growth of single crystals of relatively high melting point metals such as silver, copper, gold, and their alloys was investigated. The purpose was to develop background information necessary to support a space flight experiment and to generate ground based data for comparison. The ground based data, when compared to the data from space grown crystals, are intended to identify any effects which zero-gravity might have on the basic process of single crystal growth of these metals. The ultimate purposes of the complete investigation are to: (1) determine specific metals and alloys to be investigated; (2) grow single metal crystals in a terrestrial laboratory; (3) determine crystal characteristics, properties, and growth parameters that will be effected by zero-gravity; (4) evaluate terrestrially grown crystals; (5) grow single metal crystals in a space laboratory such as Skylab; (6) evaluate the space grown crystals; (7) compare for zero-gravity effects of crystal characteristics, properties, and parameters; and (8) make a recommendation as to production of these crystals as a routine space manufacturing proceses.

Doty, J. P.↗
DOE OSTI2011

Surface-barrier structures on single crystals of CdMgMnTe quaternary solid solutions: Creation and properties

Planar melt crystallization is used to grow single crystals of Cd-Mg-Mn-Te quaternary alloys along the pseudobinary sections Cd{sub 0.75-x}Mg{sub x}Mn{sub 0.25}Te, Cd{sub 0.75-x}Mg{sub 0.25}Mn{sub x}Te, and Cd{sub 1-2x}Mg{sub x}Mn{sub x}Te. The first photosensitive structures, i.e., In/CdMgMnTe Schottky barriers, are fabricated within each indicated single-crystal section. The spectral dependences of the relative quantum efficiency of photoconversion are measured, and the broadband photosensitivity of the new structures is detected. Based on the spectral dependences of the photosensitivity, the nature of the meson transitions is discussed and the corresponding band gaps are determined. The applicability of grown single crystals of CdMgMnTe quaternary alloys to broadband photoconverters of optical radiations is ascertained.

36 MATERIALS SCIENCE↗
DOE OSTI2010

The role of crystal orientation and surface proximity in the self-similar behavior of deformed Cu single crystals.

We report on novel 3D spatially resolved X-ray diffraction microscopy studies of self-affine behavior in deformed single crystals. This study extends surface profile measurements of self-affined morphology changes in single crystals during deformation to include local lattice rotations and sub-surface behavior. Investigations were made on the spatial correlation of the local lattice rotations in 8% tensile deformed Cu single crystals oriented with [1 2 3], [1 1 1] and [0 0 1] axes parallel to the tensile axis. The nondestructive depth-resolved measurements were made over a length scale of one to hundreds of micrometers. Self-affined correlation was found both at the surface and below the surface of the samples. A universal exponent for the power-law similar to that observed with surface profile methods is found at the surface of all samples but crystallographically sensitive changes are observed as a function of depth. Correlation lengths of the self-affine behavior vary with the [1 2 3] crystal exhibiting the longest self-affine length scale of 70 m with only 18 m for the [1 1 1] and [0 0 1] crystals. These measurements illuminate the transition from surface-like to bulk-like deformation behavior and provide new quantitative information to guide emerging models of self-organized structures in plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predicting extreme anisotropy and shape variations in impact testing of tantalum single crystals

We report recent Taylor cylinder impact tests carried out for Ta single crystals showed strong variations in dimensional changes for different crystallographic directions aligned with the cylindrical axis. In order to capture the effect of crystallography on the deformation characteristics and final shapes of the impacted cylinders, a single crystal material subroutine is adapted and embedded in the solid mechanics/dynamics Finite Element solver Abaqus to simulate the aforementioned single crystal Ta Taylor impact experiments. Details of the coupled model implementation, and insights on the role played by single crystal anisotropic flow on the deformation behavior across a broad range of strain rates and temperatures for different single crystal orientations are presented and discussed. We demonstrate the predictive capability of the adopted crystal plasticity model to capture the significant role played by crystal orientation-induced anisotropy, as well as strain hardening and adiabatic heating, on the dynamic deformation response of crystalline materials. This re-emphasizes the need of microstructure-aware models to improve the accuracy of simulations for high-consequence engineering design.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Single crystal and magnetic structures of maricite-type AgMnVO{sub 4}

Single crystals of the ternary manganese vanadate AgMnVO{sub 4}, were grown using AgVO{sub 3} flux. The structure was determined from single crystal X-ray diffraction data. The magnetic structure and properties of AgMnVO{sub 4} were characterized by magnetic susceptibility, specific heat, and low-temperature neutron powder diffraction measurements. AgMnVO{sub 4} crystallizes in the maricite-type structure with space group Pnma, a=9.5393(12), b=6.8132(9), c=5.3315(7) Å and Z=4. AgMnVO{sub 4} contains MnO{sub 4} chains made up of edge-sharing MnO{sub 6} octahedra, and these chains are interlinked by the VO{sub 4} and AgO{sub 4} tetrahedra. The specific heat measurements indicate a 3D-antiferromagnetic ordering at ∼12.1 K and the neutron powder diffraction measurements at 5 K show that the Mn{sup 2+}magnetic moments are antiferromagnetically coupled within the chains which are antiferromagnetically coupled to each other. - Graphical abstract: The AgMnVO{sub 4} crystals could be grown in AgVO{sub 3} flux and the magnetic structure was determined from neutron powder diffraction data. The spins in each MnO{sub 4} chain along [0 1 0] are antiferromagnetically coupled, while these antiferromagnetic chains are antiferromagnetically coupled along [0 0 1] but have a non-collinear arrangement along [1 0 1]. - Highlights: • We have been able to grow AgMnVO{sub 4} single crystals, using AgVO{sub 3} flux. • We solved its crystal structure using single crystal data. • We carried out magnetic susceptibility and specific heat measurements. • We solved the magnetic structure from low-temperature neutron powder diffraction data. • We compared the magnetic structure to that of NaFePO{sub 4}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Growth and characterization of nonlinear optical single crystal: Nicotinic L-tartaric

Nonlinear optical single crystals were grown from Nicotinic and L-Tartaric acid by slow evaporation technique at room temperature. Structure of the grown crystal was confirmed by single crystal X-ray diffraction studies, The crystallinity of the Nicotinic L-Tartaric (NLT) crystals was confirmed from the powder XRD pattern. The transparent range and cut off wavelength of the grown crystal was studied by the UV–Vis spectroscopic analysis.The thermal stability of the crystal was studied by TG-DTA. The second harmonic generation (SHG) efficiency of NLT was confirmed by Kurtz Perry technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗