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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

TEX-Hf: Integral Experiment Execution of Thermal/Epithermal eXperiments using Highly Enriched Uranium with Polyethylene and Hafnium (IER-532 CED-3b Report)

This report documents the experimental configurations and measurements for IER-532, Thermal/Epithermal eXperiments (TEX) with highly enriched uranium (HEU) fuel and interstitial hafnium (Hf), moderated and reflected by polyethylene. TEX-Hf is a variation of and based on the TEX-HEU (IER-297) design, with the inclusion of hafnium. These configurations provide integral experiments for validation of hafnium in the thermal, intermediate, and fast neutron energy regimes by maximizing the sensitivity in k eff to the hafnium isotope cross sections. The experiment campaign was completed over seven weeks during the end of FY22 and beginning of FY23 at the National Critical Experiments Research Center at the Nevada National Security Site. The campaign produced seven experimental configurations, four reproducibility measurements, and many additional dimensional measurements that will be of use to the future benchmark evaluation of this experiment and other experiments using the same HEU fuel. Table 1 summarizes the TEX-Hf experimental configurations, including their physical parameters, calculated fission fractions, and estimated excess reactivities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Local lattice distortions and the structural instabilities in bcc Nb–Ta–Ti–Hf high-entropy alloys: An ab initio computational study

Local lattice distortions (LLD) and structural stability of body-centered cubic (bcc) Nb–Ta–Ti–Hf high-entropy alloys (HEAs) are studied as functions of composition employing ab initio density-functional theory calculations, with specific focus on the role of the relative concentrations of group IV (Ti and Hf) versus group V (Nb and Ta) elements. Calculated results are presented as a function of composition x in Nb x Ta 0.25 Ti (0.75-x)/2 Hf (0.75-x)/2 alloys, for elastic moduli, phonon spectral functions, LLD and structural energy differences for the bcc and competing hexagonal close-packed (hcp) and ω phases. The results highlight the important role of group V elements and LLD in stabilizing the bcc structure. They further reveal how composition x can be tuned to alter both the magnitude of the LLD and structural energy differences. Specifically, the magnitude of the structural energy differences, and elastic and dynamic stability of the bcc phase, are enhanced with increasing x, while the LLD increase in magnitude as this concentration is decreased. The results also show evidence of correlated LLD at lower values of x, reflecting local structural distortions towards the ω phase, but not hcp. The degree of ω-collapse is nevertheless partial i.e., transformation towards this phase is not observed to be complete due to the presence of Ta and Nb. At lower values of x we further find an energy landscape characterized by multiple, nearly degenerate local energy minima for different values of the LLD.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synthesis, sintering, and grain growth kinetics of Hf 6 Ta 2 O 17

Here Aasystematic study of the solid-state synthesis, pressureless sintering, and grain growth kinetics of Hf 6 Ta 2 O 17 is presented. The ideal conditions for solids-state synthesis of Hf 6 Ta 2 O 17 powder with minimal particle necking was 1250 °C for 2 h in air. The resultant powder has an average particle size of 210 ± 70 nm. The combined synthesis and ball-milling procedure produces highly sinterable Hf 6 Ta 2 O 17 powder, achieving > 97 % of theoretical density after pressureless sintering at 1600 °C for 2 h in air. The grain growth mechanism was sensitive to processing conditions, appearing to be primarily driven by surface diffusion below 1600 °C and grain boundary diffusion above 1650 °C. The respective activation energies for grain growth were found to be Q S = 659 ± 79 kJ mol -1 and Q GB = 478 ± 63 kJ mol -1 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Infrared laser ablation of poly(vinylidene fluoride): The Loss of HF

The mechanism and kinetics of infrared laser ablation of poly(vinylidene fluoride) (PVDF) in vacuum have been investigated to understand how this can be used as a polymer processing technology. The laser heats the surface and initiates decomposition of macromolecules in the molten polymer layer which rapidly leads to production of an ablative flow of polymer decomposition products. There is only a short induction period of up to 2 s before ablation begins. After the initial period, the rate of mass loss increases linearly with the time of laser exposure. Spherical particles with an average diameter of about 100 nm are formed on the surface of the powder coating obtained by laser ablation. Here, the particle distribution ranges from 50 nm to 300 nm. The main gaseous product of ablation is HF from dehydrofluorination. A second important ablation process is the formation of gaseous carbenes generated during secondary reactions. Proposed ablation reactions due to laser-induced thermal dehydrofluorination occur in two stages. In the first stage, a double bond appears in PVDF due to direct loss of HF. Subsequent detachment of HF leads to the appearance of both triple bonds and cumulene bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Direct measurement of covalent three-center, two-electron M–H–B bonding in Zr and Hf borohydrides using B K-edge XAS

Metal borohydride complexes have long been the subject of intense fundamental interest because of their unconventional metal–ligand bonding that occurs via three-center, two-electron M–H–B bonds. This type of bonding implies significant delocalization of electron density over all three atoms, but the degree of orbital mixing between the metal and boron has been difficult to assess by direct experimental means. Herein, we demonstrate how ligand K-edge X-ray absorption spectroscopy (XAS) conducted at the B K-edge yields evidence of significant covalent M–H–B bonding with Zr and Hf. To accommodate the B K-edge XAS studies, which were conducted under ultra-high vacuum (<10 −8 torr), we prepared a series of new [Zr(RBH 3 ) 4 ] and [Hf(RBH 3 ) 4 ] complexes with substituents that attenuate volatility (R = benzyl, phenyl, mesityl, 2,4,6-triisopropylphenyl, and anthryl). 1 H and 11 B NMR spectroscopy, IR spectroscopy, and single-crystal X-ray diffraction (XRD) studies revealed metal and ligand dependent differences in the BH 3 chemical shifts that correlate to changes in M−B distances and select B–H vibrational stretching modes. The B K-edge XAS spectra of the Zr and Hf complexes yielded a pre-edge feature that was assigned as B 1s → M–H–B π* based on comparison to time-dependent density functional theory (TDDFT) calculations. The pre-edge transitions appear due to covalent mixing between boron and the metal, thereby demonstrating how B K-edge XAS can provide direct evidence of covalent three-center, two electron M–H–B bonding in borohydride complexes using boron as a spectroscopic reporter.

Hansen, Hannah M. [University of Iowa, Iowa City, ↗
DOE OSTI2021

Compositional and phase dependence of elastic modulus of crystalline and amorphous Hf 1- x Zr x O 2 thin films

The elastic moduli of amorphous and crystalline atomic layer-deposited Hf 1-x Zr x O 2 (HZO, x = 0, 0.31, 0.46, 0.79, 1) films prepared with TaN electrodes on silicon substrates were investigated using picosecond acoustic measurements. The moduli of the amorphous films were observed to increase between 211 ± 6 GPa for pure HfO 2 and 302 ± 9 GPa for pure ZrO 2 . In the crystalline films, it was found that the moduli increased upon increasing the zirconium composition from 248 ± 6 GPa for monoclinic HfO 2 to 267 ± 9 GPa for tetragonal ZrO 2 . Positive deviations from this increase were observed for the Hf 0.69 Zr 0.31 O 2 and Hf 0.54 Zr 0.46 O 2 compositions, which were measured to have moduli of 264 ± 8 GPa and 274 ± 8 GPa, respectively. These two compositions contained the largest fractions of the ferroelectric orthorhombic phase, as assessed from polarization and diffraction data. The biaxial stress states of the crystalline films were characterized through sin 2 (ψ) x-ray diffraction analysis. The in-plane stresses were all found to be tensile and observed to increase with the increasing zirconium composition, between 2.54 ± 0.6 GPa for pure HfO 2 and 5.22 ± 0.5 GPa for pure ZrO 2 . The stresses are consistent with large thermal expansion mismatches between the HZO films and silicon substrates. Furthermore, these results demonstrate a device-scale means to quantify biaxial stress for investigation on its effect on the ferroelectric properties of hafnia-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electron irradiation effects on the optical properties of Hf- and Zn-doped β -Ga 2 O 3

Optical and electrical properties of Hf- and Zn-doped β-Ga 2 O 3 samples, which are n-type and insulating, respectively, were altered via high-energy electron irradiation at 2.5 or 0.5 MeV. The β-Ga 2 O 3 :Hf samples irradiated with 2.5 MeV electrons experienced a color change from blue to yellow and a large drop in conductivity, attributed to the creation of gallium vacancies, which compensate donors. This irradiation resulted in the absence of free carrier absorption and the presence of Cr 3+ photoluminescence (PL). PL mapping prior to irradiation revealed optically active ZnO precipitates that formed during the growth of β-Ga 2 O 3 :Zn. These precipitates have a 384 nm (3.23 eV) stacking fault emission in the core; in the outer shell of the precipitate, the PL blue-shifts to 377 nm (3.29 eV) and a broad defect band is observed. After 0.5 MeV electron irradiation, the defect band broadened and increased in intensity. The blue PL band (435 nm) of β-Ga 2 O 3 was enhanced for both Hf- and Zn-doped samples irradiated with 0.5 MeV. This enhancement is correlated with an increase in oxygen vacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of the 175 Hf half-life

Hafnium-175 is a useful radioisotope for numerous applications; however, its evaluated half-life (70 ± 2 days) has a large uncertainty. To enable a new measurement of the half-life, 175 Hf was produced via proton irradiation of natural lutetium and chemically purified. The 175 Hf sample was counted approximately once a month with three high-purity germanium detectors for 13 months (~5.5 half-lives). A 133 Ba standard was counted in an identical manner to quantify systematic uncertainties over the measurement period. In conclusion, the measured 175 Hf half-life is 69.90 ± 0.07 days, in agreement with the evaluated value, but with significantly reduced uncertainty.

150 ≤ A ≤ 189↗
DOE OSTI2023

Dark Matter Constraints from Isomeric 178⁢m Hf

In this article, we describe a first measurement of the radiation from a 178⁢m Hf sample to search for dark matter. The $\gamma$ flux from this sample, possessed by Los Alamos National Laboratory nuclear chemistry, was measured with a Ge detector at a distance of 1.2 m due to its high activity. We search for $\gamma$’s that cannot arise from the radioactive decay of 178⁢m Hf but might arise from the production of a nuclear state due to the inelastic scattering with dark matter. The limits obtained on this $\gamma$ flux are then translated into constraints on the parameter space of inelastic dark matter. Finally, we describe the potential reach of future studies with 178⁢m Hf.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Examining the Performance of MIL-STD-188-110D Waveform 0 Against FBMC-SS Over Skywave HF Channels

This paper provides a comprehensive performance comparison between a current robust military waveform; namely, MIL-STD-188-110D, Waveform 0, and a filter bank multicarrier spread-spectrum (FBMC-SS) waveform proposed for communications through ionospheric/skywave HF channels. Waveform 0 is effectively a direct sequence spread spectrum waveform that uses Walsh multi-codes to enhance the information transmission rate. It may thus be referred to as Walsh-DSSS. FBMC-SS, on the other hand, makes use of filter banks to provide excellent performance when the received signal is subject to partial band interference. Successful application of FBMC-SS for communications across skywave HF channels has been previously demonstrated, both theoretically and through experimental work. However, very little has been done to contrast FBMC-SS against Walsh-DSSS. The goal of this paper is to first add new features to FBMC-SS to bring it on par with Walsh-DSSS. These features include: (i), introduction of multi-codes that achieve a comparable (or better) data rate to Walsh-DSSS; and (ii), addition of a scrambling step applied to the multi-codes to make the receiver detection robust against widely spread multipaths. With this established, in the second part of the paper, we examine the performance of the developed FBMC-SS against Walsh-DSSS when both are applied for communications across skywave HF channels. The two waveforms are compared both through a theoretical study and through experimental works across several skywave channels ranging from hundreds to thousands of kilometers.

42 ENGINEERING↗
DOE OSTI2024

Impact of HF-CRPA CCQE Model on the Latest NOvA Results

NOvA is a long-baseline neutrino experiment based at Fermilab, dedicated to measuring various neutrino oscillation parameters. Recently, the NOvA collaboration presented new results at NEUTRINO 2024. A significant enhancement in the modeling of charged-current quasi elastic (CCQE) interactions has been achieved with the implementation of the Hartree-Fock (HF) mean-field model, incorporating continuum random phase approximation (CRPA) corrections. This HF-CRPA model offers substantial improvements in the low-energy region. In this presentation, I will discuss the impact of the HF-CRPA model on the latest three-flavor oscillation results of the NOvA experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

TEX-Hf Assemblies: Highly Enriched Uranium Plates with Hafnium Using Polyethylene Moderator and Polyethylene Reflector

This report documents the integral experiment evaluation and publication for IER-532 (TEX-Hf), Thermal/Epithermal eXperiments (TEX) with highly enriched uranium (HEU) fuel and hafnium (Hf), moderated and reflected by polyethylene. The design of TEX-Hf is a variation of IER-297 (TEX-HEU), with the inclusion of hafnium as a diluent material. The experiment and evaluation include seven configurations, all of which were acceptable as benchmark cases. These benchmark cases provide validation for hafnium in the thermal, intermediate, and fast neutron energy regimes by maximizing the sensitivity in k eff to the hafnium cross sections. The evaluation was reviewed and accepted by the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Technical Review Group on April 17, 2024, and was submitted to the ICSBEP in August 2024 following subgroup approval.

42 ENGINEERING↗
DOE OSTI2022

Evaluation and Comparison of a New Robust Waveform Against Direct Sequence Spread Spectrum for HF

This paper provides a comprehensive performance comparison between a filter bank multicarrier spread-spectrum (FBMC-SS) waveform and a current robust military waveform; namely, MIL-STD-188-110D, Waveform 0, proposed for communications through ionospheric/skywave HF channels. Waveform 0 is effectively a direct sequence spread spectrum waveform that uses the Walsh multi-codes to enhance the information transmission rate. It may thus be referred to as Walsh-DSSS. FBMC-SS, on the other hand, makes use of filter banks to provide excellent performance when the received signal is subject to partial band interference. Successful application of FBMC-SS for communications across skywave HF channels has been previously demonstrated, both theoretically and through experimental work. However, very little has been done to contrast FBMC-SS against Walsh-DSSS. The goal of this paper is to first add new features to FBMC-SS to bring it on par with Walsh- DSSS. These features include: (i), introduction of multi-codes that achieve a comparable (or better) data rate to the Walsh-DSSS; and (ii), addition of a scrambling step applied to the multi-codes to make the receiver detection robust against widely spread multipaths. With this established, in the second part of the paper, we examine the performance of the developed FBMC-SS against Walsh-DSSS when both are applied for communications across skywave HF channels. The two waveforms are compared both through a theoretical study and through experimental works across several skywave channels ranging from hundreds to thousands of kilometers.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Materials Data on Hf(PS3)2 by Materials Project

Hf(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.54 Å) and four longer (2.57 Å) Hf–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hf4+ and one P4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(CuP)2 by Materials Project

Hf(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent P3- atoms to form HfP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent HfP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Hf–P bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent HfP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent HfP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.31 Å) and one longer (2.40 Å) Cu–P bond lengths. P3- is bonded to three equivalent Hf4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing PHf3Cu4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(FeSi)2 by Materials Project

Hf(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Hf4+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.70–3.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five Si4- atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Si bond distances ranging from 2.38–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+ and five Fe2+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Fe2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(SiNi)2 by Materials Project

Hf(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Hf–Si bond lengths are 2.89 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(SeCl6)2 by Materials Project

Hf(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one HfCl6 octahedra and an edgeedge with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗