Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Dependable”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Temperature dependence of the electrical properties of hydrogen titanate nanotubes

The temperature dependence of the electrical properties of hydrogen-rich titanate nanotubes (H-TNTs) in the 90–270 °C range was investigated by impedance spectroscopy. Three types of dominant conduction were found which depend on the previous thermal treatment of the samples. For untreated samples, at low temperatures (T < 100 °C), electrical conductivity is relatively high (>10{sup −4} S/cm at T ≈ 90 °C) and is dominated by protonic transport within structural water molecules. For thermal annealing in inert atmosphere up to 150 °C, water molecules are released from the nanotube structure resulting in a dehydrated H{sub 2}Ti{sub 3}O{sub 7} phase. Such phase has a low, thermally-dependent, electrical conductivity (10{sup −8} S/cm at T ≈ 90 °C) with activation energy of 0.68 eV. For samples annealed up to 260 °C, loss of OH groups, and consequent generation of oxygen vacancies, occurs that result in the non-stoichiometric H{sub 2(1−z)}Ti{sub 3}O{sub 7−z} phase. This phase has much higher conductivity (10{sup −5} S/cm at T ≈ 90 °C) and lower associated activation energy (0.40 eV). The generation of oxygen vacancies is confirmed by electron paramagnetic resonance measurements at room temperature, which revealed the presence of single-electron-trapped oxygen vacancies. The activation energy value found is consistent with the thermal ionization energy of the oxygen vacancies. Such defect formation represents the initial stage of the phase transformation from titanate to TiO{sub 2} (B). X-ray diffraction and Raman spectroscopy measurements also support such interpretation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Estimation of the temperature dependent interaction between uncharged point defects in Si

A method is described to estimate the temperature dependent interaction between two uncharged point defects in Si based on DFT calculations. As an illustration, the formation of the uncharged di-vacancy V{sub 2} is discussed, based on the temperature dependent attractive field between both vacancies. For that purpose, all irreducible configurations of two uncharged vacancies are determined, each with their weight given by the number of equivalent configurations. Using a standard 216-atoms supercell, nineteen irreducible configurations of two vacancies are obtained. The binding energies of all these configurations are calculated. Each vacancy is surrounded by several attractive sites for another vacancy. The obtained temperature dependent of total volume of these attractive sites has a radius that is closely related with the capture radius for the formation of a di-vacancy that is used in continuum theory. The presented methodology can in principle also be applied to estimate the capture radius for pair formation of any type of point defects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Relativistic mean-field model with energy dependent self-energies

Conventional relativistic mean-field theory is extended with the introduction of higher-order derivative couplings of nucleons with the meson fields. The Euler-Lagrange equations follow from the principle of stationary action. From invariance principles of the Lagrangian density the most general expressions for the conserved current and energy-momentum tensor are derived. The nucleon self-energies show the explicit dependence on the meson fields. They contain additional regulator functions which describe the energy dependence. The density dependence of meson-nucleon couplings causes the apperance of additional rearrangement contributions in the self-energies. The equation of state of infinite nuclear matter is obtained and the thermodynamical consistency of the model is demonstrated. This model is applied to the description of spherical, non-rotating stars in β-equilibrium. Stellar structure is calculated by solving the Tolman-Oppenheimer-Volkov (TOV) equations. The results for neutron stars are shown in terms of mass-radius relations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Temperature dependence of the spin relaxation in highly degenerate ZnO thin films

Zinc oxide is considered a potential candidate for fabricating next-generation transparent spintronic devices. However, before this can be achieved, a thorough scientific understanding of the various spin transport and relaxation processes undergone in this material is essential. In the present paper, we are reporting our investigations into these processes via temperature dependent Hanle experiments. ZnO thin films were deposited on c-axis sapphire substrates using a pulsed laser deposition technique. Careful structural, optical, and electrical characterizations of the films were performed. Temperature dependent non-local Hanle measurements were carried out using an all-electrical scheme for spin injection and detection over the temperature range of 20–300 K. From the Hanle data, spin relaxation time in the films was determined at different temperatures. A detailed analysis of the data showed that the temperature dependence of spin relaxation time follows the linear-in-momentum Dyakonov-Perel mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Towards time-dependent current-density-functional theory in the non-linear regime

Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Temperature dependent magnetic anisotropy of epitaxial Co{sub 2}FeAl films grown on GaAs

Co{sub 2}FeAl films with different thickness were prepared at different temperature by molecular beam epitaxy. Their magnetic anisotropy was studied by rotating magneto-optical Kerr rotation measurements under different temperature. It is found that the cubic anisotropy depends only on the temperature-dependent fourth order magneto-elastic coefficients. However, the results of growth and measurement temperature-dependent uniaxial anisotropy suggest that the uniaxial anisotropy of Co{sub 2}FeAl films may be attributed to contributions from both shear strain and anisotropic interfacial bonding. Our experimental findings proposed a new point of view to understand the origin of magnetic anisotropy in ferromagnet/GaAs(001) heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Time-dependent projected Hartree-Fock

Projected Hartree-Fock (PHF) has recently emerged as an alternative approach to describing degenerate systems where static correlation is abundant, when the spin-symmetry is projected. Here, we derive a set of linearized time-dependent equations for PHF in order to be able to access excited states. The close connection of such linear-response time-dependent PHF (TDPHF) to the stability condition of a PHF wave function is discussed. Expanding this analysis also makes it possible to give analytical expressions for the projected coupling terms of Hamiltonian and overlaps between excited Slater determinants. TDPHF with spin-projection (TDSUHF) and its Tamm-Dancoff approximation are benchmarked for several electronically degenerate molecules including the dissociating H{sub 2}, F{sub 2} and O{sub 3} at equilibrium, and the distorted ethylene. It is shown that they give consistently better descriptions of excited states than does time-dependent HF (TDHF). Furthermore, we demonstrate that they offer not only singly but also doubly excited states, which naturally arise upon spin-projection. We also address the thermodynamic limit of TDSUHF, using non-interacting He gas. While TDPHF singly excited states tend to converge to those of HF with the size of the system due to the lack of size-extensivity of PHF, doubly excited states remain reasonable even at the thermodynamic limit. We find that the overall performance of our method is systematically better than the regular TDHF in many cases at the same computational scaling.

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

A nanoscale temperature-dependent heterogeneous nucleation theory

Classical nucleation theory relies on the hypothetical equilibrium of the whole nucleation system, and neglects the thermal fluctuations of the surface; this is because the high entropic gains of the (thermodynamically extensive) surface would lead to multiple stable states. In fact, at the nanometer scale, the entropic gains of the surface are high enough to destroy the stability of the thermal equilibrium during nucleation, comparing with the whole system. We developed a temperature-dependent nucleation theory to elucidate the heterogeneous nucleation process, by considering the thermal fluctuations based on classical nucleation theory. It was found that the temperature not only affected the phase transformation, but also influenced the surface energy of the nuclei. With changes in the Gibbs free energy barrier, nucleation behaviors, such as the nucleation rate and the critical radius of the nuclei, showed temperature-dependent characteristics that were different from those predicted by classical nucleation theory. The temperature-dependent surface energy density of a nucleus was deduced based on our theoretical model. The agreement between the theoretical and experimental results suggested that the developed nucleation theory has the potential to contribute to the understanding and design of heterogeneous nucleation at the nanoscale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The multi-configurational time-dependent Hartree approach revisited

The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate high-dimensional quantum dynamics simulations. In the approach, the wavefunction is expanded in a direct product of self-adapting time-dependent single-particle functions (SPFs). The equations of motion for the expansion coefficients and the SPFs are obtained via the Dirac-Frenkel variational principle. While this derivation yields well-defined differential equations for the motion of occupied SPFs, singularities in the working equations resulting from unoccupied SPFs have to be removed by a regularization procedure. Here, an alternative derivation of the MCTDH equations of motion is presented. It employs an analysis of the time-dependence of the single-particle density matrices up to second order. While the analysis of the first order terms yields the known equations of motion for the occupied SPFs, the analysis of the second order terms provides new equations which allow one to identify optimal choices for the unoccupied SPFs. The effect of the optimal choice of the unoccupied SPFs on the structure of the MCTDH equations of motion and their regularization is discussed. Generalized equations applicable in the multi-layer MCTDH framework are presented. Finally, the effects resulting from the initial choice of the unoccupied SPFs are illustrated by a simple numerical example.

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

Magnetic field dependence of electrical resistivity and thermopower in Ni{sub 50}Mn{sub 37}Sn{sub 13} ribbons

We report magnetization, magnetoresistance (MR) and magnetothermopower (MTEP) of melt spun Ni{sub 50}Mn{sub 37}Sn{sub 13} ribbons which exhibit an austentite to martensite phase transition at a temperature (T{sub M}) ≈ 294 K. Upon cooling from 400 K, dc-resistivity and thermopower show abrupt changes at T{sub M}, indicating a change in the electronic density of states. The thermopower is negative from 400 K down to 10 K. Application of a magnetic field of μ{sub 0}H = 5 T decreases T{sub M} by 5 K and induces large negative MR (-23%) but positive MTEP (9%) near T{sub M}. While the MR is appreciable from T{sub M} down to 10 K, MTEP is significant only below 60 K (MR = -2.5% and MTEP = +300% at 10 K). The magnetic field dependence of resistivity and thermopower show either reversible or irreversible behavior near T{sub M}, depending on whether the sample is zero-field cooled or field-cooled, which indicates that the electronic band structure near T{sub M} is magnetic history dependent.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH{sup +} + H{sub 2}/D{sub 2} → H{sub 2}O{sup +}/HDO{sup +} + H/D reactions

We have measured the temperature-dependent kinetics for the reactions of OH{sup +} with H{sub 2} and D{sub 2} using a selected ion flow tube apparatus. Reaction occurs via atom abstraction to result in H{sub 2}O{sup +}/HDO{sup +} + H/D. Room temperature rate coefficients are in agreement with prior measurements and resulting temperature dependences are T{sup 0.11} for the hydrogen and T{sup 0.25} for the deuterated reactions. This work is prompted in part by recent theoretical work that mapped a full-dimensional global potential energy surface of H{sub 3}O{sup +} for the OH{sup +} + H{sub 2} → H + H{sub 2}O{sup +} reaction [A. Li and H. Guo, J. Phys. Chem. A 118, 11168 (2014)], and reported results of quasi-classical trajectory calculations, which are extended to a wider temperature range and initial rotational state specification here. Our experimental results are in excellent agreement with these calculations which accurately predict the isotope effect in addition to an enhancement of the reaction rate constant due to the molecular rotation of OH{sup +}. The title reaction is of high importance to astrophysical models, and the temperature dependence of the rate coefficients determined here should now allow for better understanding of this reaction at temperatures more relevant to the interstellar medium.

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

Gate length and temperature dependence of negative differential transconductance in silicon quantum well metal-oxide-semiconductor field-effect transistors

Introducing quantum transport into silicon transistors in a manner compatible with industrial fabrication has the potential to transform the performance horizons of large scale integrated silicon devices and circuits. Explicit quantum transport as evidenced by negative differential transconductances (NDTCs) has been observed in a set of quantum well (QW) transistors fabricated using industrial silicon complementary metal-oxide-semiconductor processing. Detailed gate length and temperature dependence characteristics of the NDTCs in these devices have been measured. The QW potential was formed via lateral ion implantation doping on a commercial 45 nm technology node process line, and measurements of the transfer characteristics show NDTCs up to room temperature. Gate length dependence of NDTCs shows a correlation of the interface channel length with the number of NDTCs formed as well as with the gate voltage (V{sub G}) spacing between NDTCs. The V{sub G} spacing between multiple NDTCs suggests a quasi-parabolic QW potential profile. The temperature dependence is consistent with partial freeze-out of carrier concentration against a degenerately doped background.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Admittance–voltage profiling of Al{sub x}Ga{sub 1−x}N/GaN heterostructures: Frequency dependence of capacitance and conductance

Admittance–voltage profiling of Al{sub x}Ga{sub 1−x}N/GaN heterostructures was used to determine the frequency dependent capacitance and conductance of FET devices in the frequency range from 50 Hz to 1 MHz. The nominally undoped low pressure metal-organic vapor-phase epitaxy structures were grown with an Al-content of 30%. An additional 1 nm thick AlN interlayer was placed in one structure before the Al{sub 0.3}Ga{sub 0.7}N layer growth. For frequencies below 10{sup 8} Hz it is convenient to use equivalent circuits to represent electric or dielectric properties of a material, a method widely used, for example, in impedance spectroscopy. We want to emphasize the relation between frequency dependent admittance–voltage profiling and the corresponding equivalent circuits to the complex dielectric function. Debye and Drude models are used for the description of the frequency dependent admittance profiles in a range of depletion onset of the two-dimensional electron gas. Capacitance- and conductance-frequency profiles are fitted in the entire measured range by combining both models. Based on our results, we see contributions to the two-dimensional electron gas for our samples from surface states (80%) as well as from background doping in the Al{sub 0.3}Ga{sub 0.7}N barriers (20%). The specific resistance of the layers below the gate is above 10{sup 5} Ω cm for both samples and increases with increasing negative bias, i.e., the layers below the gate are essentially depleted. We propose that the resistance due to free charge carriers, determined by the Drude model, is located between gate and drain and, because of the AlN interlayer, the resistance is lowered by a factor of about 30 if compared to the sample without an AlN layer.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Deformation microstructure and positive temperature dependence of flow stress in Ni{sub 3}Ge

Single crystalline specimens of Ni{sub 3}Ge were compressed along [0 0 1] at different temperatures. Temperature dependence of the critical resolved shear stress (τ{sub 0}(T)) has been obtained. Detailed measurements at cryogen temperatures (4.2-77 K temperature interval) showed that the increase of the yield stress with temperature starts at liquid helium temperature. The values of the apparent activation volume (V*) have been obtained as a result of stress relaxation tests repeated along the stress-strain curve at different stress levels at seven temperatures (77, 293, 373, 473, 573, 673, 773 K). Transmission electron microscopy (TEM) methods were used to analyze the evolution of dislocation structure with temperature and strain. The measurements of the straight dislocations fraction determined as δ = ρ{sub sd} / ρ, (ρ{sub sd} is the straight dislocation density, ρ is a total dislocation density) have been performed. The experimental data obtained in different tests in Ni{sub 3}Ge confirm two-stage nature of the positive temperature dependence of the flow stress of alloys with the L1{sub 2} structure. The model of thermal strengthening considering two different types of mechanisms, first acting at low temperatures and second at high has been proposed. Using this model the temperature dependence of the critical resolved shear stress has been approximated and the activation parameters of thermal strengthening of Ni{sub 3}Ge have been obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

It has been known for more than a decade that the gauge variance of the kinetic energy density τ leads to additional terms in the magnetic orbital rotation Hessian used in linear-response time-dependent density functional theory (TDDFT), affecting excitation energies obtained with τ-dependent exchange–correlation functionals. While previous investigations found that a correction scheme based on the paramagnetic current density has a small effect on benchmark results, we report more pronounced effects here, in particular, for the popular M06-2X functional and for some other meta-generalized gradient approximations (mGGAs). In the first part of this communication, this is shown by a reassessment of a set of five Ni(II) complexes for which a previous benchmark study that did not impose gauge invariance has found surprisingly large errors for excitation energies obtained with M06-2X. These errors are more than halved by restoring gauge invariance. The variable importance of imposing gauge invariance for different mGGA-based functionals can be rationalized by the derivative of the mGGA exchange energy integrand with respect to τ. In the second part, a large set of valence excitations in small main-group molecules is analyzed. For M06-2X, several selected n → π* and π→π$^{*}_{⊥}$ excitations are heavily gauge-dependent with average changes of –0.17 and –0.28 eV, respectively, while π→π$^{*}_{∥}$ excitations are marginally affected (–0.04 eV). Similar patterns, but of the opposite signs, are found for SCAN0. Here, the results suggest that reevaluation of previous gauge variant TDDFT results based on M06-2X and other mGGA functionals is warranted.

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

Allosteric activation of apicomplexan calcium-dependent protein kinases

Calcium-dependent protein kinases (CDPKs) comprise the major group of Ca 2+ -regulated kinases in plants and protists. It has long been assumed that CDPKs are activated, like other Ca 2+ -regulated kinases, by derepression of the kinase domain (KD). However, we found that removal of the autoinhibitory domain from Toxoplasma gondii CDPK1 is not sufficient for kinase activation. From a library of heavy chain-only antibody fragments (VHHs), we isolated an antibody (1B7) that binds TgCDPK1 in a conformation-dependent manner and potently inhibits it. We uncovered the molecular basis for this inhibition by solving the crystal structure of the complex and simulating, through molecular dynamics, the effects of 1B7–kinase interactions. In contrast to other Ca 2+ -regulated kinases, the regulatory domain of TgCDPK1 plays a dual role, inhibiting or activating the kinase in response to changes in Ca 2+ concentrations. We propose that the regulatory domain of TgCDPK1 acts as a molecular splint to stabilize the otherwise inactive KD. This dependence on allosteric stabilization reveals a novel susceptibility in this important class of parasite enzymes.

59 BASIC BIOLOGICAL SCIENCES↗