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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide

Ab initio molecular dynamics liquid-quench simulations and hybrid density functional calculations are performed to model the effects of room-temperature atomic fluctuations and photo-illumination on the structural and electronic properties of amorphous sub-stoichiometric In 2 O 2.96 . A large configurational ensemble is employed to reliably predict the distribution of localized defects as well as their response to the thermal and light activation. The results reveal that the illumination effects on the carrier concentration are greater in amorphous configurations with shorter In–O bond length and reduced polyhedral sharing as compared to the structures with a more uniform morphology. Further, the obtained correlation between the photo-induced carrier density and the reduction in the number of fully coordinated In-atoms implies that metal oxides with a significant fraction of crystalline/amorphous interfaces would show a more pronounced response to illumination. Photo-excitation also produces In–O 2 –In defects that have not been previously found in sub-stoichiometric amorphous oxides; these defects are responsible for carrier instabilities due to overdoping.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Electrical, optical, and magnetic properties of amorphous yttrium iron oxide thin films and consequences for non-local resistance measurements

We present magnetic characterization, charge resistivity, and optical photoluminescence measurements on amorphous yttrium iron oxide thin films ( ⁠a-Y–Fe–O), with supporting comparisons to amorphous germanium (⁠ a-Ge) films. We measured magnetic properties with both SQUID magnetometry and polarized neutron reflectometry. These results not only confirm that a-Y–Fe–O is a disordered magnetic material with strong predominantly antiferromagnetic exchange interactions and a high degree of frustration, but also that it is best understood electrically as a disordered semiconductor. As with amorphous germanium, a-Y–Fe–O obeys expectations for variable-range hopping through localized electron states over a wide range of temperature. We also clarify the consequences of charge transport through such a semiconducting medium for non-local voltage measurements intended to probe spin transport in nominally insulating magnetic materials. We further compare non-local resistance measurements made with “quasi-dc” automated current reversal to ac measurements made with a lock-in amplifier. These show that the “quasi-dc” measurement has an effective ac current excitation with frequency up to approximately 22 Hz, and that this effective ac excitation can cause artifacts in these measurements including incorrect sign of the non-local resistance. Here, this comprehensive investigation of non-local resistance measurements in a-Y–Fe–O shows no evidence of spin transport on micrometer length scales, which is contrary to our original work, and in line with more recent investigations by other groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Amorphous calcium carbonate particles form coral skeletons

Significance Whether coral skeleton crystals grow by attachment of ions from solution or particles from tissue determines ( i ) corals’ growth rate, ( ii ) how they survive acidifying oceans, and ( iii ) the isotopes in the crystals used for reconstructing ancient temperatures. Our data show that two amorphous precursors exist, one hydrated and one dehydrated amorphous calcium carbonate; that these are formed in the tissue as ∼400-nm particles; and that they attach to the surface of coral skeletons, remain amorphous for hours, and finally crystallize into aragonite. Since these particles are formed inside tissue, coral skeleton growth may be less susceptible to ocean acidification than previously assumed. Coral bleaching and postmortem dissolution of the skeleton will occur, but a calcification crisis may not.

58 GEOSCIENCES↗
DOE OSTI2019

Amphiphilic peptide binding on crystalline vs. amorphous silica from molecular dynamics simulations

The leucine-lysine amphiphilic peptide LKα14 has been used to study fundamental driving forces in processes such as peptide-surface binding and biomineralization. Here, we employ molecular dynamics (MD) simulations in tandem with replica exchange metadynamics to probe the binding mechanism and thermodynamics of LKα14 on silica. We also investigate the effect that the nature of the silica surface – crystalline vs. amorphous, has on the binding properties and peptide-surface conformations. We find that water adsorbs differently on both surfaces; it forms a denser interfacial layer on the crystalline surface, compared to the amorphous surface. This causes the peptide to bind more strongly on the amorphous surface than the crystalline surface. Cluster analysis shows that the peptide adopts a helical conformation at both surfaces, with a greater distribution of states on the crystalline surface. Peptide binding is primarily through lysine interactions, in line with prior experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

HDO INFRARED DETECTION SENSITIVITY AND D/H ISOTOPIC EXCHANGE IN AMORPHOUS AND CRYSTALLINE ICE

The sensitivity of the OD stretching band as a probe to detect HDO in astrophysical ice is discussed based on IR laboratory spectra of HDO molecules embedded in H{sub 2}O ice. This band is extremely broad and tends to disappear into the absorption continuum of H{sub 2}O for low-temperature amorphous samples. Detectable HDO/H{sub 2}O ratios with this technique may range from a few percent for amorphous samples to a few per thousand in crystalline ice. These relatively high upper limits and the appreciable dependence of the band shape on temperature, which would complicate the interpretation of data from many lines of sight, decisively limit the usefulness of the technique for HDO detection in astronomical observations. The process of isotopic H/D exchange in mixed ice of H{sub 2}O/D{sub 2}O is also studied through the evolution of the OD band in IR spectra. Isotopic exchange starts at {approx}120 K and is greatly accelerated at 150 K, as crystallization proceeds in the ice. Annealed amorphous samples prove to be more favorable for isotope exchange than samples directly formed in crystalline phase. The annealing process seems to favor a polycrystalline ice morphology with a higher defect activity. These morphology differences can be of relevance for deuterium fractionation in astronomical environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Atomic arrangements in an amorphous CoFeB ribbon extracted via an analysis of radial distribution functions

Here we discuss the atomic structure of amorphous ferromagnetic FeCoB alloys, which are used widely in spintronics applications. Specifically, we obtain the pair-distribution functions for various atomic pairs based on high-energy x-ray diffraction data taken from an amorphous Co 20 Fe 61 B 19 specimen. We start our reverse Monte Carlo cycles to determine the disordered structure with a two-phase model in which a small amount of cobalt is mixed with Fe 23 B 6 as a second phase. The structure of the alloy is found to be heterogeneous, where the boron atoms drive disorder through the random occupation of the atomic network. Our analysis also indicates the presence of small cobalt clusters that are embedded in the iron matrix and percolating the latter throughout the structure. This morphology can explain the enhanced spin polarization observed in amorphous magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Amorphization and siliconization of silicon carbide as a first wall material

The understanding and prediction of silicon carbide (SiC) material evolution exposed to SOL plasma conditions is of prime interest because SiC represents a promising main chamber wall plasma-facing material for next-step fusion devices (low hydrogenic diffusion, good mechanical and thermal properties under neutron irradiation). Gross and net Si erosion rates from SiC surfaces in contact with a well-diagnosed L-mode plasma in the DIII-D tokamak have been simulated and the surface concentrations of impurities have been tracked as a function of time. Coupled simulation of surface model and impurity transport demonstrates amorphization of crystalline SiC exposed to L-mode plasma due to the accumulation of displacement damages under ion irradiation. This affects the lifetime of SiC plasma facing components. Surface evolution is tightly coupled to impurity transport in the plasma and therefore needs to be integrated with impurity transport simulations to effectively predict Si erosion rates and sub-surface concentrations as a function of time. The simulation workflow couples a semi-analytical surface model to the impurity transport code GITR. The surface model is a homogeneous mixed-material model that tracks physical & chemical sputtering and reflection of impurities. Gross erosion is primarily influenced by the background plasma parameters and redeposition patterns are mainly influenced by the prompt redeposition due to the gyro-orbits of impurity ions. Although crystalline form of SiC is preferable for fusion wall applications because of resistance to neutron irradiation, this work indicates that crystalline SiC will undergo amorphization under D plasma contact with implications of higher sputtering and fuel retention. These results direct us to explore the effects of amorphization on crystalline SiC and further the physics basis of SiC usage as first wall material for fusion environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Development of a novel, windowless, amorphous selenium based photodetector for use in liquid noble detectors

Detection of the vacuum ultraviolet (VUV) scintillation light produced by liquid noble elements is a central challenge in order to fully exploit the available timing, topological, and calorimetric information in detectors leveraging these media. Here in this paper, we characterize a novel, windowless amorphous selenium based photodetector with direct sensitivity to VUV light. We present here the manufacturing and experimental setup used to operate this detector at low transport electric fields (2.7–5.2 V/μm) and across a wide range of temperatures (77 K–290 K). This work shows that the first proof-of-principle windowless amorphous selenium device is robust under cryogenic conditions, responsive to VUV light at cryogenic temperatures, and preserves argon purity. These findings motivate a continued exploration of amorphous selenium devices for simultaneous detection of scintillation light and ionization charge in noble element detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Electron-irradiation induced creep in amorphous alloys

Electron-irradiation induced creep rates in amorphous alloys, a-SiO2, Fe79B16Si5, Cu60Ta40, and Cu50Ti50, were measured at room temperature using a miniaturized beam-bending apparatus within a transmission electron microscope operated at 200 keV. The creep rates of these amorphous samples increased nearly linearly with both e-beam current density and applied stress, while a reference crystalline (c-)SiO2 sample failed to creep under the same conditions. The irradiation induced creep compliance of a-SiO2 was ~ 15 times larger than that of Fe79B16Si5 and over 1,000 times larger than that of the two Cu alloys. Molecular dynamics computer simulations were employed to simulate electron irradiation induced creep using interatomic potentials representing amorphous Cu75Zr25, Ni80P20, and SiO2 as model systems. The irradiation induced creep compliances calculated for Cu75Zr25 during 200 keV electron irradiation provided good quantitative agreement with the two Cu-based alloys, but that for a-SiO2 was ~ 180 times too small. These results indicate that unlike neutron or ion-beam induced creep in a-SiO2, creep under electron irradiation is dominated by the effects of ionization owing largely to the far higher ratio of electronic stopping to nuclear stopping for electrons than for ions.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Lasing modes in polycrystalline and amorphous photonic structures

We systematically studied the lasing characteristics in photonic polycrystalline and amorphous structures. 2D arrays of air holes were fabricated in a GaAs membrane. InAs quantum dots embedded in the membrane provide gain for lasing under optical pumping. The lasing modes are spatially localized, and blue shift as the structural order becomes short ranged. Our three-dimensional numerical simulations reveal that the out-of-plane leakage of the lasing mode dominates over the in-plane leakage. The lasing modes in a photonic polycrystalline move away from the center frequency of the photonic band gap to reduce the out-of-plane leakage. In a photonic amorphous structure, the short-range order improves optical confinement and enhances the quality factor of resonances. Understanding the behavior of photonic polycrystalline laser and amorphous laser opens the possibility of controlling lasing characteristic by varying the degree of structural order.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ab Initio Investigation of Charge Trapping Across the Crystalline- Si -Amorphous- Si O 2 Interface

Accurate microscopic description of the charge-trapping process from semiconductor to defects in the dielectric-oxide layer is of paramount importance for understanding many microelectronic devices such as complementary metal-oxide-semiconductor (CMOS) transistors, as well as electrochemical reactions. Unfortunately, most current microscopic descriptions of such processes are based on empirical models with parameters fitted to experimental device performance results or simplified approximations like the Wentzel-Kramers-Brillouin (WKB) method. Some critical questions are still unanswered, including: What controls the charge-hopping rate, the coupling strength between the defect level to semiconductor level, or the energy difference? How does the hopping rate decay with defect-semiconductor distance? What is the fluctuation of the defect level, especially in amorphous dielectrics? Many of these questions can be answered by ab initio calculations. However, to date, there are few ab initio studies for this problem mainly due to technical challenges from atomic-structure construction to large-system calculations. Here, using the latest advances in calculation methods and codes, we study the carrier-trapping problem using density-functional theory (DFT) based on the Heyd-Scuseria-Ernzerhof (HSE) exchange correlation functional. The valence bond random-switching method is used to construct the crystalline-Si-amorphous-SiO2 (c-Si/a-SiO2) interfacial atomic structure, and the HSE yields a band offset that agrees well with experiments. The hopping rate is calculated with the Marcus theory, and the hopping-rate dependences on the gate potential and defect distances are revealed, as well as the range of fluctuation results from amorphous structural variation. We also analyze the result with the simple WKB model and find a major difference in the description of the coupling constant decay with the defect-semiconductor distance. Our results provide the ab initio simulation insights for this important carrier-trapping process for device operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Size effects on the thermal conductivity of amorphous silicon thin films

In this study, we investigate thickness-limited size effects on the thermal conductivity of amorphous silicon thin films ranging from 3 to 1636 nm grown via sputter deposition. While exhibiting a constant value up to ~100 nm, the thermal conductivity increases with film thickness thereafter. The thickness dependence we demonstrate is ascribed to boundary scattering of long wavelength vibrations and an interplay between the energy transfer associated with propagating modes (propagons) and nonpropagating modes (diffusons). A crossover from propagon to diffuson modes is deduced to occur at a frequency of ~1.8 THz via simple analytical arguments. These results provide empirical evidence of size effects on the thermal conductivity of amorphous silicon and systematic experimental insight into the nature of vibrational thermal transport in amorphous solids.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Correlating the properties of amorphous silicon with its flexibility volume

For metallic glasses, “flexibility volume” has recently been introduced as a property-revealing indicator of the structural state the glass is in. This parameter incorporates the atomic volume and the vibrational mean-square displacement, to combine both static structure and dynamics information. Flexibility volume was shown to quantitatively correlate with the properties of metallic glasses. However, it remains to be examined if this parameter is useful for other types of glasses with bonding characteristics, atomic packing structures, as well as properties that are distinctly different from metallic glasses. In this paper, we tackle this issue through systematic molecular-dynamics simulations of amorphous silicon (a-Si) models produced with different cooling rates, as a-Si is a prototypical covalently bonded network glass whose structure and properties cannot be characterized using structural parameters such as free volume used for metallic and polymeric glasses. Specifically, we demonstrate a quantitative prediction of the shear modulus of a-Si from the flexibility for atomic motion. This flexibility volume descriptor, when evaluated on the atomic scale, is shown to also correlate well with local packing, as well as with the propensity for thermal relaxations and shear transformations, providing a metric to map out and explain the structural and mechanical heterogeneity in the amorphous material. Overall, this case study of a model of covalently bonded network a-Si, together with our earlier demonstration for metallic glasses, points to the universality of flexibility volume as an indicator of the structure state to link with properties, applicable across amorphous materials with different chemical bonding and atomic packing structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Large-Scale Structure and Hyperuniformity of Amorphous Ices

We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous ice (LDA) and hexagonal ice to produce high-density amorphous ice (HDA). Both HDA and LDA are nearly hyperuniform; i.e., they are characterized by an anomalous suppression of large-scale density fluctuations. By contrast, in correspondence with the nonequilibrium phase transitions to HDA, the presence of structural heterogeneities strongly suppresses the hyperuniformity and the system becomes hyposurficial (devoid of “surface-area fluctuations”). Our investigation challenges the largely accepted “frozen-liquid” picture, which views glasses as structurally arrested liquids. Beyond implications for water, our findings enrich our understanding of pressure-induced structural transformations in glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Diffuson-driven ultralow thermal conductivity in amorphous N b 2 O 5 thin films

Niobium pentoxide (Nb 2 O 5 ) has been extensively reported for applications of electrochemical energy storage, memristors, solar cells, light emitting diodes (LEDs), and electrochromic devices. The thermal properties of Nb 2 O 5 play a critical role in device performance of these applications. However, very few studies on the thermal properties of Nb 2 O 5 have been reported and a fundamental understanding of heat transport in Nb 2 O 5 is still lacking. The present work closes this gap and provides the first study of thermal conductivity of amorphous Nb 2 O 5 thin films. Ultralow thermal conductivity is observed without any size effect in films as thin as 48 nm, which indicates that propagons contribute negligibly to the thermal conductivity and that the thermal transport is dominated by diffusons. Density-function-theory (DFT) simulations combined with a diffuson-mediated minimum-thermal-conductivity model confirms this finding. Additionally, the measured thermal conductivity is lower than the amorphous limit (Cahill model), which proves that the diffuson model works better than the Cahill model to describe the thermal conduction mechanism in the amorphous Nb 2 O 5 thin films. Additionally, the thermal conductivity does not change significantly with oxygen vacancy concentration. This stable and low thermal conductivity facilitates excellent performance for applications such as memristors.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Thermal acoustic excitations with atomic-scale wavelengths in amorphous silicon

The vibrational properties of glasses remain a topic of intense interest due to several unresolved puzzles, including the origin of the Boson peak and the mechanisms of thermal transport. Inelastic scattering measurements have revealed that amorphous solids support collective acoustic excitations with low THz frequencies despite the atomic disorder, but these frequencies are well below most of the thermal vibrational spectrum. Here, we report the observation of acoustic excitations with frequencies up to 10 THz in amorphous silicon. The excitations have atomic-scale wavelengths as short as 6 Å and exist well into the thermal vibrational frequencies. Simulations indicate that these high-frequency waves are supported due to the high group velocity and monatomic composition of a-Si, suggesting that other glasses with these characteristics may also exhibit such excitations. Furthermore, our findings demonstrate that a substantial portion of thermal vibrational modes in amorphous materials can still be described as a phonon gas despite the lack of atomic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Universal L - 3 finite-size effects in the viscoelasticity of amorphous systems

We present a theory of viscoelasticity of amorphous media, which takes into account the effects of confinement along one of three spatial dimensions. The framework is based on the nonaffine extension of lattice dynamics to amorphous systems, or nonaffine response theory. The size effects due to the confinement are taken into account via the nonaffine part of the shear storage modulus G'. The nonaffine contribution is written as a sum over modes in k-space. With a rigorous argument based on the analysis of the k-space integral over modes, it is shown that the confinement size L in one spatial dimension, e.g., the z axis, leads to a infrared cutoff for the modes contributing to the nonaffine (softening) correction to the modulus that scales as L -3 . Corrections for finite sample size D in the two perpendicular dimensions scale as ~(L/D) 4 , and are negligible for L«D. For liquids it is predicted that G'~L -3 is in agreement with a previous more approximate analysis, whereas for amorphous materials G'~G' bulk +βL -3 . For the case of liquids, four different experimental systems are shown to be very well described by the L-3 law. The theory can also explain previous simulation data of confined jammed granular packings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Potential for exciton condensation in a highly conductive amorphous polymer

An outstanding challenge in synthesis and theory is to develop molecular materials at ambient conditions that exhibit highly efficient energy transfer. Here, in this study, we demonstrate the potential of a recently synthesized, highly conductive amorphous material—a nickel tetrathiafulvalene-tetrathiolate (NiTTFtt) polymer—to become an exciton condensate—a Bose-Einstein condensate of particle-hole pairs, known as excitons, that supports dissipationless flow of excitation energy. While exciton condensates have recently been realized in ordered materials, we show by advanced electronic structure calculations that this highly correlated phenomenon can potentially be realized in molecularly tailored, amorphous materials. In contrast to the Bechgaard salts that support superconductivity at compressed geometries requiring high pressures, we show that the recently synthesized, amorphous NiTTFtt polymer exhibits the computational signature of exciton condensation at experimentally realizable geometries, occurring at ambient pressures. Results suggest that superfluidity in this system and related systems—including van der Waals structures, molecular metals with extended-TTF dithiolate ligands, and Bechgaard salts—may occur via a nontraditional excitonic mechanism tuneable according to system composition, geometry, size, and charge. This study prompts further experimental investigation of the rational design of molecularly scaled exciton condensates with potential applications to efficient transport in technologically relevant materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗