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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Investigation of temperature dependence of fracture toughness in high-dose HT9 steel using small-specimen reuse technique

The temperature dependence of fracture toughness in HT9 steel irradiated to 3–145 dpa at 380–503 degrees*C was investigated using miniature three-point bend (TPB) fracture specimens. A miniature-specimen reuse technique has been established: the tested halves of subsize Charpy impact specimens with dimensions of 27 mm *3mm* 4 mm were reused for this fracture test campaign by cutting a notch with a diamond-saw in the middle of each half, and by fatigue-precracking to generate a sharp crack tip. It was confirmed that the fracture toughness of HT9 steel in the dose range depends more strongly on the irradiation temperature than the irradiation dose. At an irradiation temperature <430 *degreesC, the fracture toughness of irradiated HT9 increased with the test temperature, reached an upper shelf of 180—200 MPa*m^.5 at 350–450 degrees*C, and then decreased with the test temperature. At an irradiation temperature >430 degrees*C, the fracture toughness was nearly unchanged up to about 450 *degreesC and decreased slowly with test temperatures in a higher temperature range. Such a rather monotonic test temperature dependence after high-temperature irradiation is similar to that observed for an archive material generally showing a higher degree of toughness. A brittle fracture without stable crack growth occurred in only a few specimens with relatively lower irradiation and test temperatures. In this discussion, these TPB fracture toughness data are compared with previously published data from 12.7 mm diameter disc compact tension (DCT) specimens.

Baek, Jong-Hyuk↗
DOE OSTI2015

Layer-dependent electronic structure of an atomically heavy two-dimensional dichalcogenide

Here we report angle-resolved photoemission spectroscopic measurements of the evolution of the thickness-dependent electronic band structure of the atomically heavy two-dimensional layered dichalcogenide, tungsten diselenide ( WS e 2 ) . Our data, taken on mechanically exfoliated WS e 2 single crystals, provide direct evidence for shifting of the valence-band maximum from Γ ¯ (multilayer WS e 2 ) to K ¯ (single-layer WS e 2 ). Further, our measurements also set a lower bound on the energy of the direct band gap and provide direct measurement of the hole effective mass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Analysis of TID process, geometry, and bias condition dependence in 14-nm FinFETs and implications for RF and SRAM performance

Here, total ionizing dose results are provided, showing the effects of different threshold adjust implant processes and irradiation bias conditions of 14-nm FinFETs. Minimal radiation-induced threshold voltage shift across a variety of transistor types is observed. Off-state leakage current of nMOSFET transistors exhibits a strong gate bias dependence, indicating electrostatic gate control of the sub-fin region and the corresponding parasitic conduction path are the largest concern for radiation hardness in FinFET technology. The high-Vth transistors exhibit the best irradiation performance across all bias conditions, showing a reasonably small change in off-state leakage current and Vth, while the low-Vth transistors exhibit a larger change in off-state leakage current. The “worst-case” bias condition during irradiation for both pull-down and pass-gate nMOSFETs in static random access memory is determined to be the on-state (Vgs = Vdd). We find the nMOSFET pull-down and pass-gate transistors of the SRAM bit-cell show less radiation-induced degradation due to transistor geometry and channel doping differences than the low-Vth transistor. Near-threshold operation is presented as a methodology for reducing radiation-induced increases in off-state device leakage current. In a 14-nm FinFET technology, the modeling indicates devices with high channel stop doping show the most robust response to TID allowing stable operation of ring oscillators and the SRAM bit-cell with minimal shift in critical operating characteristics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Pressure-dependence of the phase transitions and thermal expansion in zirconium and hafnium pyrovanadate

Low or negative thermal expansion (NTE) has been previously observed in members of the ZrP{sub 2}O{sub 7} family at temperatures higher than their order-disorder phase transitions. The thermoelastic properties and phase behavior of the low temperature superstructure and high temperature negative thermal expansion phases of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} were explored via in situ variable temperature/pressure powder x-ray diffraction measurements. The phase transition temperatures of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} exhibited a very strong dependence on pressure (∼700 K GPa), with moderate compression suppressing the formation of their NTE phases below 513 K. Compression also reduced the magnitude of the coefficients of thermal expansion in both the positive and negative thermal expansion phases. Additionally, the high temperature NTE phase of ZrV{sub 2}O{sub 7} was found to be twice as stiff as the low temperature positive thermal expansion superstructure (24 and 12 GPa respectively). - Graphical abstract: The temperature at which ZrV{sub 2}O{sub 7} transforms to a phase displaying negative thermal expansion is strongly pressure dependent. The high temperature form of ZrV{sub 2}O{sub 7} is elastically stiffer than the low temperature form. - Highlights: • The order-disorder phase transition temperatures in ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} are strongly pressure dependent (∼700 K.GPa). • The high temperature (disordered) phase of ZrV{sub 2}O{sub 7} is much stiffer than the ambient temperature (ordered) phase. • Compression reduces the magnitude of the negative thermal expansion in the high temperature phase of ZrV{sub 2}O{sub 7}.

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

Representing the thermal state in time-dependent density functional theory

Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Cationic Dependence of X-ray Induced Damage in Strontium and Barium Nitrate

The response of solids to x-ray irradiation is not well understood, in part, because the interactions between x-rays and molecules in solids depend on the intra- and/or inter-molecular electronic properties of the material. Our previous work demonstrated that x-ray induced damage of certain ionic salts depends on the irradiating photon energy, especially when irradiated with photons of energy near the cation’s K-edge. To advance understanding of the cationic dependence of x-ray photochemistry, we present studies of x-ray induced damage of barium nitrate and strontium nitrate. Polycrystalline samples of barium and strontium nitrate were irradiated with high flux monochromatic synchrotron x-rays at selected energies near the K-edge of the respective cations. The damage processes were studied with powder x-ray diffraction, and irradiation products, NO 2 and O 2 , were characterized via Raman spectroscopy. Our results demonstrate that irradiating barium and strontium nitrate with photons of energy greater than the K-edge of the cation promotes high rate of decomposition compared to that observed when irradiating with photons of energy below the K-edge. Additionally, differences in x-ray induced damage between the two compounds are examined and discussed, and evidence of the diffusion of irradiation products is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Reevaluation of spin-dependent WIMP-proton interactions as an explanation of the DAMA data

We reexamine the interpretation of the annual modulation signal observed by the DAMA experiment as due to WIMPs with a spin-dependent coupling mostly to protons. We consider both axial-vector and pseudo-scalar couplings, and elastic as well as endothermic and exothermic inelastic scattering. We conclude that the DAMA signal is in strong tension with null results of other direct detection experiments, particularly PICASSO and KIMS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

First observation of radiative B⁰ → ΦK⁰γ decays and measurements of their time-dependent CP violation

We report the first observation of the radiative decay B⁰→ ΦK⁰γ using a data sample of 772 × 10⁶ BB¯ pairs collected at the (4S) resonance with the Belle detector at the KEKB asymmetric-energy e⁺e⁻ collider. We observe a signal of 37 ± 8 events with a significance of 5.4 standard deviations including systematic uncertainties. The measured branching fraction is B(B⁰→ ΦK⁰γ) = (2.74±0.60±0.32)×10⁻⁶, where the uncertainties are statistical and systematic, respectively. We also report the first measurements of time-dependent CP-violation parameters: S ΦK⁰ S γ = +0.74 ⁺0.72 –1.05 (stat) +0.10 –0.24 (syst) and A ΦK⁰ S γ = +0.35 ± 0.58(stat) +0.23 –0.10 (syst). Furthermore, we measure B(B⁺ → ΦK⁺γ) = (2.48 ± 0.30 ± 0.24) × 10⁻⁶, ACP = –0.03 ± 0.11 ± 0.08 and find that the signal is concentrated in the M ΦK mass region near threshold.

Sahoo, Himansu B.↗