Results for “TEMPERATURE DEPENDENCE” — Page 51

DOE OSTI2021

Giant Polarization in Nanodielectrics

The relative permittivity of a material is a scaling factor for capacitors and the devices based upon them; the larger the relative permittivity, the greater the degree of miniaturization, or potential for energy storage. Materials with a relative permittivity than that of silicon nitride (approximately 7) are referred to as high-dielectric constant materials. Values of about 100 are typical in titanium dioxide rutile. Values of about 10,000 are observed in barium titanate in the region of the ferroelectric transition, which while impressive, is not very useful due to the strong temperature dependence. The observation of a relative permittivity of over 100,000 in the calcium copper titanate material sparked considerable interest because it showed little temperature dependence between 100 and 600 K over most of the radio-frequency range. Further investigation revealed that this material appears to be naturally nanotextured and that the colossal permittivity was likely due to the surface and/or internal barrier layer capacitance effect, although the issue is not settled. Unfortunately, the dielectric losses in this class materials are relatively high. A new strategy to achieve high dielectric permittivity with low loss involves using localized lattice defect states through ambipolar co-doping; these intrinsic defect complexes give rise to strong dipoles that are responsible for a relative permittivity of 10,000 with exceptionally low dielectric losses over most of the radio frequency range and excellent thermal stability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1991

Theoretical studies of the extraterrestrial chemistry of biogenic elements and compounds

Organic compounds, molecules related to those in living systems, are found in many different extraterrestrial environments. The study of organic astrochemistry is important to exobiology both because it demonstrates the ubiquity of processes which led to life on Earth and because the dust clouds where molecules are found are analogs of the solar nebula from which the Earth formed. In the long chain of events leading from the Big Bang, and a universe composed of atomic hydrogen and helium, to the emergence of life on Earth, molecular interstellar clouds are an early link, the most primitive objects which display any significant organic chemistry. One such cloud was the direct precursor to the solar system and to all objects which it contains. Theoretical methods are ideally suited to studying interstellar cloud chemistry. They have been applied to determine spectroscopic constants of candidate interstellar molecules, mechanisms of ion-molecule reactions, and composition of dust grains. Accurate predictions of rotational constants and dipole moments of long-chain carbon molecules HC13N, HC15N, and C5O have been made to aid in determining the size limit of gas-phase interstellar molecules. Models of gas-phase interstellar chemistry use reaction rate constants measured at room temperature and extrapolated to interstellar temperatures. The temperature dependence of NH3(+)+H2 yields NH4(+)+H is anomalous, however, with a minimum rate at about 100K, casting doubt on the extrapolation procedures. The temperature dependence has now been explained.

Defrees, D. J.↗

NASA NTRS2001

Temperature Effects in Varactors and Multipliers

Varactor diode multipliers are a critical part of many THz measurement systems. The power and efficiencies of these devices limit the available power for THz sources. Varactor operation is determined by the physics of the varactor device and a careful doping profile design is needed to optimize the performance. Higher doped devices are limited by junction breakdown and lower doped structures are limited by current saturation. Higher doped structures typically have higher efficiencies and lower doped structures typically have higher powers at the same operating frequency and impedance level. However, the device material properties are also a function of the operating temperature. Recent experimental evidence has shown that the power output of a multiplier can be improved by cooling the device. We have used a particle Monte Carlo simulation to investigate the temperature dependent velocity vs. electric field in GaAs. This information was then included in a nonlinear device circuit simulator to predict multiplier performance for various temperatures and device designs. This paper will describe the results of this analysis of temperature dependent multiplier operation.

East, J.↗

DOE OSTI2021

Giant polarization in nanodielectrics

The relative permittivity of a material is a scaling factor for capacitors and the devices based upon them; the larger the relative permittivity, the greater the degree of miniaturization, or potential for energy storage. Materials with a relative permittivity than that of silicon nitride (approximately 7) are referred to as high-dielectric constant materials. Values of about 100 are typical in titanium dioxide rutile. Values of about 10,000 are observed in barium titanate in the region of the ferroelectric transition, which while impressive, is not very useful due to the strong temperature dependence. The observation of a relative permittivity of over 100,000 in the calcium copper titanate material sparked considerable interest because it showed little temperature dependence between 100 and 600 K over most of the radio-frequency range. Further investigation revealed that this material appears to be naturally nanotextured and that the colossal permittivity was likely due to the surface and/or internal barrier layer capacitance effect, although the issue is not settled. Unfortunately, the dielectric losses in this class materials are relatively high. A new strategy to achieve high dielectric permittivity with low loss involves using localized lattice defect states through ambipolar co-doping; these intrinsic defect complexes give rise to strong dipoles that are responsible for a relative permittivity of 10,000 with exceptionally low dielectric losses over most of the radio frequency range and excellent thermal stability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Progress in High-Dielectric Constant Materials

The relative permittivity of a material is a scaling factor for capacitors and the devices based upon them; the larger the relative permittivity, the greater the degree of miniaturization, or potential for energy storage. Materials with a relative permittivity than that of silicon nitride (approximately 7) are referred to as high-dielectric constant materials. Values of about 100 are typical in titanium dioxide rutile. Values of about 10,000 are observed in barium titanate in the region of the ferroelectric transition, which while impressive, is not very useful due to the strong temperature dependence. The observation of a relative permittivity of over 100,000 in the calcium copper titanate material sparked considerable interest because it showed little temperature dependence between 100 and 600 K over most of the radio-frequency range. Further investigation revealed that this material appears to be naturally nanotextured and that the colossal permittivity was likely due to the surface and/or internal barrier layer capacitance effect, although the issue is not settled. Unfortunately, the dielectric losses in this class materials are relatively high. A new strategy to achieve high dielectric permittivity with low loss involves using localized lattice defect states through ambipolar co-doping; these intrinsic defect complexes give rise to strong dipoles that are responsible for a relative permittivity of 10,000 with exceptionally low dielectric losses over most of the radio frequency range and excellent thermal stability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1998

Doubled CO2 Effects on NO(y) in a Coupled 2D Model

Changes in temperature and ozone have been the main focus of studies of the stratospheric impact of doubled CO2. Increased CO2 is expected to cool the stratosphere, which will result in increases in stratospheric ozone through temperature dependent loss rates. Less attention has been paid to changes in minor constituents which affect the O3 balance and which may provide additional feedbacks. Stratospheric NO(y) fields calculated using the GSFC 2D interactive chemistry-radiation-dynamics model show significant sensitivity to the model CO2. Modeled upper stratospheric NO(y) decreases by about 15% in response to CO2 doubling, mainly due to the temperature decrease calculated to result from increased cooling. The abundance of atomic nitrogen, N, increases because the rate of the strongly temperature dependent reaction N + O2 yields NO + O decreases at lower temperatures. Increased N leads to an increase in the loss of NO(y) which is controlled by the reaction N + NO yields N2 + O. The NO(y) reduction is shown to be sensitive to the NO photolysis rate. The decrease in the O3 loss rate due to the NO(y) changes is significant when compared to the decrease in the O3 loss rate due to the temperature changes.

Rosenfield, J. E.↗

DOE OSTI2025

Multiscale structural analysis of polymorphic phase boundaries in doped antiferroelectric sodium niobate

In the current work, we have performed multiscale structural analysis of a Pb-free sodium niobate-based smart system, i.e., 0.9⁢NaNbO 3 –0.1⁢Ba 0.9 ⁢Ca 0.1 ⁢TiO 3 (NN-10BCT) reported earlier for its high ferroelectric response. We have investigated the temperature-dependent evolution of crystal structure at long, medium, and short ranges using synchrotron x-ray diffraction (SXRD), Raman scattering, and pair distribution function(PDF) techniques in conjunction with dielectric studies. Temperature-dependent synchrotron x-ray diffraction data combined with dielectric analysis suggest two unique polymorphic phase boundaries (PPB) with two coexisting ferroelectric phases stable in the wide temperature ranges. These PPBs are stable in different regions viz. (i) cryogenic temperatures with coexisting R3c and Pmc⁢2 1 phases (ii) vicinity of room temperatures with coexisting Pmc⁢2 1 and Amm2 phases. In contrast to the conclusions drawn from SXRD, PDF reveals structures having lower symmetry (with coexisting Cc+ Pmc2 1 phases at 1.7 ≤r≤ 20 Å) at short ranges for these PPBs. In conclusion, the presence of different long- and short-range symmetries (accommodating tilt-oriented ferroelectric phases) in the unique polymorphic phase boundaries makes them thermally stable and advantageous for technological applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

The mechanism of hydroxyapatite coatings degradation at high substrate temperatures

Physical vapor deposition methods used for hydroxyapatite (HA) coatings typically require elevated substrate temperatures and post-deposition annealing to induce crystallization. However, such thermal treatments can degrade both the mechanical integrity and bioactivity of the coating, particularly when substrate temperatures exceed 500 °C. The mechanisms underlying these phenomena remain insufficiently understood. In this study, HA thin films were deposited on silicon and Ti6Al4V substrates using pulsed laser deposition and were systematically characterized to elucidate these mechanisms. XPS and SIMS analyses revealed a temperature-dependent loss of OH − and PO 4 3− groups, an increased Ca/P ratio, and the formation of interfacial oxides, all of which contribute to weakened adhesion. To clarify the temperature-dependent decline in bioactivity, protein adsorption behavior was analyzed using a Kramers-type kinetic framework; the fitted desorption kinetics indicate that coatings deposited near ∼500 °C provide the most stable protein attachment, whereas higher temperatures accelerate desorption due to dehydroxylation and carbonate substitution. Together, these findings provide mechanistic insight into the thermal degradation of HA coatings and offer a framework for optimizing deposition parameters to preserve stoichiometry, adhesion, and bioactivity for long-term biomedical applications.

Kylychbekov, Salizhan [Univ. of Oxford (United Kin↗

DOE OSTI2020

Dynamic RNA acetylation revealed by quantitative cross-evolutionary mapping

N 4 -acetylcytidine (ac 4 C) is an ancient and highly conserved RNA modification that is present on tRNA and rRNA and has recently been investigated in eukaryotic mRNA. However, the distribution, dynamics and functions of cytidine acetylation have yet to be fully elucidated. In this work, we report ac 4 C-seq, a chemical genomic method for the transcriptome-wide quantitative mapping of ac 4 C at single-nucleotide resolution. In human and yeast mRNAs, ac 4 C sites are not detected but can be induced—at a conserved sequence motif—via the ectopic overexpression of eukaryotic acetyltransferase complexes. By contrast, cross-evolutionary profiling revealed unprecedented levels of ac 4 C across hundreds of residues in rRNA, tRNA, non-coding RNA and mRNA from hyperthermophilic archaea. Ac 4 C is markedly induced in response to increases in temperature, and acetyltransferase-deficient archaeal strains exhibit temperature-dependent growth defects. Visualization of wild-type and acetyltransferase-deficient archaeal ribosomes by cryo-electron microscopy provided structural insights into the temperature-dependent distribution of ac 4 C and its potential thermoadaptive role. Our studies quantitatively define the ac 4 C landscape, providing a technical and conceptual foundation for elucidating the role of this modification in biology and disease.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1990

Electrical transport measurements on polycrystalline superconducting Y-Ba-Cu-O films

The current-voltage, I-V, characteristics of polycrystalline Y-Ba-Cu-O films have been measured as a function of temperature. The I-V characteristics are interpreted using a model based upon an array of weak links with a statistical distribution of critical currents. In addition, evidence is found that the supercurrents flow in nearly independent filaments near Tc. Various criteria are discussed with respect to the definition of the transport critical current, Ic, in these films. A temperature dependence for Ic has also been deduced from the I-V data by appealing to an empirical scaling law. It is proposed that this temperature dependence is representative of the weaker links within the critical current distribution.

Stan, M. A.↗

DOE OSTI2020

Contact in the Unitary Fermi Gas across the Superfluid Phase Transition

A quantity known as the contact is a fundamental thermodynamic property of quantum many-body systems with short-range interactions. Determination of the temperature dependence of the contact for the unitary Fermi gas of infinite scattering length has been a major challenge, with different calculations yielding qualitatively different results. Here we use finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods on the lattice within the canonical ensemble to calculate the temperature dependence of the contact for the homogeneous spin-balanced unitary Fermi gas. We extrapolate to the continuum limit for 40, 66, and 114 particles, eliminating systematic errors due to finite-range effects. We observe a dramatic decrease in the contact as the superfluid critical temperature is approached from below, followed by a gradual weak decrease as the temperature increases in the normal phase. Our theoretical results are in excellent agreement with the most recent precision ultracold atomic gas experiments. Here, we also present results for the energy as a function of temperature in the continuum limit.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

High-Temperature Gas Sensor Materials with Properties Predicted via First-Principles Calculations with Machine Learning Modeling and Experimental Corroboration

Understanding the temperature dependence of functional properties of sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we first assess the temperature dependence of band gap renormalization in sensing materials by employing Allen-Heine-Cardona (AHC) theory with density functional theory (DFT) simulations corroborated with experimental observation. As the AHC calculations are impractical for high-throughput screening of materials, we employ data-driven Gaussian process regression to predict the parameters employed in the O’Donnell empirical model from a set of physical features. To mitigate the reliability issues arising from the small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as to quantify the uncertainty associated with theoretical predictions. These models capture well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions and, therefore, the variation of bandgap as a function of temperature for other novel materials. The predicted candidates from machine learning models are further validated by experiments and DFT calculations.

bandgap renormalization↗

NASA NTRS1986

Photo Hall-effect characterization of closely compensated Ge:Be

The temperature dependence of the free-carrier concentration in germanium doped with the double acceptor Be has been investigated using the photo Hall-effect technique and found to be strongly temperature dependent when the residual shallow impurities are closely compensated. Close compensation of shallow levels was achieved by controlling the concentration of a beryllium-hydrogen acceptor complex A(Be,H) which is present in crystals grown under a H2 atmosphere. This complex can be removed with high-temperature annealing. An increase of up to two orders of magnitude in free-carrier lifetime as a function of temperature is found to occur between 5 and 11 K in closely compensated material due to the population inversion of ionized centers created by optical pumping.

Germer, T. A.↗

DOE OSTI2023

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Localized interlayer excitons in MoSe 2 –WSe 2 heterostructures without a moiré potential

Interlayer excitons (IXs) in MoSe 2 –WSe 2 heterobilayers have generated interest as highly tunable light emitters in transition metal dichalcogenide (TMD) heterostructures. Previous reports of spectrally narrow (<1 meV) photoluminescence (PL) emission lines at low temperature have been attributed to IXs localized by the moiré potential between the TMD layers. We show that spectrally narrow IX PL lines are present even when the moiré potential is suppressed by inserting a bilayer hexagonal boron nitride (hBN) spacer between the TMD layers. We compare the doping, electric field, magnetic field, and temperature dependence of IXs in a directly contacted MoSe 2 –WSe 2 region to those in a region separated by bilayer hBN. The doping, electric field, and temperature dependence of the narrow IX lines are similar for both regions, but their excitonic g-factors have opposite signs, indicating that the origin of narrow IX PL is not the moiré potential.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Magnetic studies of high Tc superconducting (La0.9Sr0.1)2CuO4-y

The magnetic moment of La(0.9Sr0.1)2CuO4-y was measured as a function of temperature and magnetic field, and the onset of superconductivity was found to occur at a temperature of 35 K. At 2 K, the dc magnetic susceptibility was found to reach 83 percent of perfect diamagnetism. Field studies have shown that the sample is a type-II superconductor and that the temperature dependences of the critical fiedls are anomalous. Its critical fields, kappa, and lambda(eff) are much larger than those for (La0.9Ba0.1)2CuO4-y, and their temperature dependences cannot be explained in terms of BCS theory.

Zirngiebl, E.↗

NASA NTRS2003

New Examination of the Traditional Raman Lidar Technique II: Evaluating the Ratios for Water Vapor and Aerosols

In a companion paper, the temperature dependence of Raman scattering and its influence on the Raman and Rayleigh-Mie lidar equations was examined. New forms of the lidar equation were developed to account for this temperature sensitivity. Here those results are used to derive the temperature dependent forms of the equations for the water vapor mixing ratio, aerosol scattering ratio, aerosol backscatter coefficient, and extinction to backscatter ratio (Sa). The error equations are developed, the influence of differential transmission is studied and different laser sources are considered in the analysis. The results indicate that the temperature functions become significant when using narrowband detection. Errors of 5% and more can be introduced in the water vapor mixing ratio calculation at high altitudes and errors larger than 10% are possible for calculations of aerosol scattering ratio and thus aerosol backscatter coefficient and extinction to backscatter ratio.

Whiteman, David N.↗

NASA NTRS1983

Spatial variation of corn canopy temperature as dependent upon soil texture and crop rooting characteristics

A soil plant atmosphere model for corn (Zea mays L.) together with the scaling theory for soil hydraulic heterogeneity are used to study the sensitivity of spatial variation of canopy temperature to field averaged soil texture and crop rooting characteristics. The soil plant atmosphere model explicitly solves a continuity equation for water flux resulting from root water uptake, changes in plant water storage and transpirational flux. Dynamical equations for root zone soil water potential and the plant water storage models the progressive drying of soil, and day time dehydration and night time hydration of the crop. The statistic of scaling parameter which describes the spatial variation of soil hydraulic conductivity and matric potential is assumed to be independent of soil texture class. The field averaged soil hydraulic characteristics are chosen to be representative of loamy sand and clay loam soils. Two rooting characteristics are chosen, one shallow and the other deep rooted. The simulation shows that the range of canopy temperatures in the clayey soil is less than 1K, but for the sandy soil the range is about 2.5 and 5.0 K, respectively, for the shallow and deep rooted crops.

Choudhury, B. J.↗