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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Free spectator nucleons in ultracentral relativistic heavy-ion collisions as a probe of neutron skin

Besides the yield ratio of free spectator neutrons produced in ultracentral 96 Zr + 96 Zr to 96 Ru + 96 Ru collisions, we propose that the yield ratio N n /N p of free spectator neutrons to protons in a single collision system at the BNL Relativistic Heavy Ion Collider or the CERN Large Hadron Collider can be a more sensitive probe of the neutron-skin thickness Δrnp and the slope parameter L of the symmetry energy. Here, the idea is demonstrated based on the proton and neutron density distributions of colliding nuclei obtained from Skyrme-Hartree-Fock-Bogolyubov calculations, and on a Glauber model that provides information of spectator matter. The final spectator particles are produced from direct emission, clusterization by a minimum spanning tree algorithm or a Wigner function approach, and deexcitation of heavy clusters by gemini. A larger Δr np associated with a larger L value increases the isospin asymmetry of spectator matter and thus leads to a larger N n /N p , especially in ultracentral collisions where the multiplicity of free nucleons are free from the uncertainties of cluster formation and deexcitation. We have further shown that the double ratio of N n /N p in isobaric collision systems or in collisions by isotopes helps to cancel the detecting efficiency for protons. Effects from nuclear deformation and electromagnetic excitation are studied, and they are found to be subdominant compared to the expected sensitivity to Δr np .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Characteristics of Uranium-Plutonium Mixed Oxide Nondestructive Assay Standards

A set of six well-characterized, homogeneous, mixed HEU-WGPu oxide standards has been manufactured for and are proposed for qualification as NDA working reference standards with SAFE-NMCA. These standards, if approved, will provide the basis for qualifying the FRAM isotopic systems for use in accountability measurements of 235U in the presence of Pu for unknown mixed U-Pu items by nondestructive assay. The U to Pu elemental mass ratios of the six analytical standards are nominally in the proportions 0.1, 0.25, 1.0, 2.5, 10, and 20; these values were chosen to span the U/Pu mass ratios of inventory items that ultimately will be measured by nondestructive assay and which currently reside in long term storage. The measured characteristics, including plutonium and uranium elemental masses and isotopic distribution, of each standard and relevant source documentation are reported here.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Twentieth Exotic Beam Summer School (EBSS2023)

The study of unstable nuclei with unusual ratios of protons to neutrons is one of the frontiers of science. Investigating these rare isotopes is critical for understanding the synthesis of the chemical elements in stellar explosions as well as the fundamental nature of the nuclear forces that bind atomic nuclei together. Scientific progress in this field is driven by the development of exotic beams in present and next-generation rare-isotope beam facilities including the Facility for Rare Isotope Beams (FRIB). Nuclear physics is a broad discipline, influencing our knowledge on subjects as diverse as weakly-bound nuclei, many-body quantum theory, the super heavy elements, and the inner structure of neutron stars. Applications based on nuclear science and technologies include medical diagnostics and therapies, materials science, and national security. The major goal achieved in this project was to hold Exotic Beam Summer School 2023 (EBSS2023), the twentieth installment of EBSS series, July 9-15, 2023 at the Facility for Rare Isotope Beams on the campus of Michigan State University to educate and train the next generation of scientists that will drive research with rare-isotope beams. FRIB became operational in 2022 and is now providing beams of exotic nuclei that will ramp up to unmatched intensities, exceeding what is available today by orders of magnitude. Beams available at FRIB are facilitating a wide variety of studies in nuclear structure, astrophysics, fundamental symmetries and societal applications. There is a large community of scientists interested in working with rare isotope beams; for example, the FRIB User Organization currently has over 1,700 members. In order to maximize the scientific output of FRIB, there must be a workforce continuously trained in both the physics of exotic beams and in the practical techniques of carrying out an experiment. This summer school series is designed to specifically address this need - to ensure that new generations of scientists from a broad range of institutions and backgrounds is trained, motivated, and equipped to push the field forward to new and important breakthroughs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Competition between Dissolved Organic Matter and Freshwater Plankton Control Methylmercury Isotope Fractionation during Uptake and Photochemical Demethylation

Isotope fractionation related to photochemical reactions and planktonic uptake at the base of the food web is a major uncertainty in the biological application of mercury (Hg) stable isotopes. In freshwater systems, it is unclear how competitive interactions among methylmercury (MeHg), dissolved organic matter (DOM), and phytoplankton govern the magnitude of mass-dependent and mass-independent fractionation. This study investigated how DOM alters rates of planktonic MeHg uptake and photodegradation and corresponding Hg isotope fractionation in the presence of freshwater phytoplankton species, Raphidocelis subcapitata. Outdoor sunlight exposure experiments utilizing R. subcapitata were performed in the presence of different DOM samples using environmentally relevant ratios of MeHg-DOM thiol groups. The extent of Δ199Hg in phytoplankton incubations (2.99‰ St. Louis River HPOA, 1.88‰ Lake Erie HPOA) was lower compared to paired abiotic control experiments (4.29 and 2.86‰, respectively) after ~30 h of irradiation, resulting from cell shading or other limiting factors reducing the extent of photodemethylation. Although the Δ 199 Hg/Δ 201 Hg ratio was uniform across experiments (~1.4), Δ 199 Hg/δ 202 Hg slopes varied dramatically (from -0.96 to 15.4) across incubations with R. subcapitata and DOM. In addition, no evidence of Hg isotope fractionation was observed within R. subcapitata cells. This study provides a refined examination of Hg isotope fractionation markers for key processes occurring in the lower food web prior to bioaccumulation, critical for accurately accounting for the photochemical processing of Hg isotopes across a wide spectrum of freshwater systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone

A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational–vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al. [Kendrick, Pack, Walker, and Hayes, J. Chem. Phys. 110, 6673 (1999)]. Then, accurate calculations of the rovibrational spectra are carried out for doubly substituted symmetric ( 18 O 16 O 18 O) and asymmetric ( 18 O 18 O 16 O) ozone isotopomers for the total angular momentum up to J = 5. Together with similar data recently reported for the singly substituted symmetric ( 16 O 18 O 16 O) and asymmetric ( 16 O 16 O 18 O) ozone isotopomers, these calculations quantify the role of the Coriolis coupling effect in the large mass-independent isotopic enrichment of ozone, observed in both laboratory experiments and the atmosphere of the Earth. It is found that the Coriolis effect in ozone is relatively small, as evidenced by deviations of its rotational constants from the symmetric-top-rotor behavior, magnitudes of parity splittings (Λ-doubling), and ratios of rovibrational partition functions for asymmetric vs symmetric ozone molecules. It is concluded that all of these characteristics are influenced by the isotopic masses as much as they are influenced by the overall symmetry of the molecule. It is therefore unlikely that the Coriolis coupling effect could be responsible for symmetry-driven mass-independent fractionation of oxygen isotopes in ozone.

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

Isomeric yield ratios of fission products: A missing piece in reactor antineutrino summation calculations

The calculation of the spectrum of antineutrinos ($\bar{v}_e$) from a reactor is a complicated problem requiring several nuclear data and physics inputs. Many of these have been investigated thoroughly to improve calculations and properly account for uncertainties. One input which has heretofore escaped consideration is the fission-yield distribution between ground and isomeric states. Here, in this work, we explore the effect of incorporating newly evaluated isomeric yield ratios (IYR) for 43 fission products into summation calculations and identify the disproportionate importance of certain isotopes, particularly at higher energies. Our analysis indicates that updated IYRs contribute to a significant increase in the $\bar{v}_e$ spectrum around and above 7 MeV, with increases of more than 50% at higher energies. Through a detailed sensitivity study, we highlight a number of isotopes for which the IYR has a substantial effect on the $\bar{v}_e$ spectrum. This work stresses the critical role of isomeric yields in calculations of reactor $\bar{v}_e$ spectra and points to the necessity for their accurate experimental determination, especially for key fission products, in order to refine our understanding and address the observed anomalies between measured and calculated $\bar{v}_e$ spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Isomeric Yield Ratios of fission products: a missing piece in reactor antineutrino summation calculations

The calculation of the spectrum of antineutrinos ( $\overline{V}$ e ) from a reactor is a complicated problem requiring several nuclear data and physics inputs. Many of these have been investigated thoroughly to improve calculations and properly account for uncertainties. One input which has heretofore escaped consideration is the fission yield distribution between ground and isomeric states. In this work, we explore the effect of incorporating newly evaluated isomeric yield ratios (IYR) for 43 fission products into summation calculations and identify the disproportionate importance of certain isotopes, particularly at higher energies. Our analysis indicates that updated IYRs contribute to a significant increase in the $\overline{V}$ e spectrum around and above 7 MeV, with increases of more than 50% at higher energies. Through a detailed sensitivity study, we highlight a number of isotopes for which the IYR has a substantial effect on the $\overline{V}$ e spectrum. This work stresses the critical role of isomeric yields in calculations of reactor $\overline{V}$ e spectra and points to the necessity for their accurate experimental determination, especially for key fission products, in order to refine our understanding and address the observed anomalies between measured and calculated $\overline{V}$ e spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

New 26 P( p, γ ) 27 S Thermonuclear Reaction Rate and Its Astrophysical Implications in the rp -process

Accurate nuclear reaction rates for 26 P(p, γ) 27 S are pivotal for a comprehensive understanding of the rp-process nucleosynthesis path in the region of proton-rich sulfur and phosphorus isotopes. However, large uncertainties still exist in the current rate of 26 P(p, γ) 27 S because of the lack of nuclear mass and energy level structure information for 27 S. We reevaluate this reaction rate using the experimentally constrained 27 S mass, together with the shell model predicted level structure. It is found that the 26 P(p, γ) 27 S reaction rate is dominated by a direct capture reaction mechanism despite the presence of three resonances at E = 1.104, 1.597, and 1.777 MeV above the proton threshold in 27 S. The new rate is overall smaller than the other previous rates from the Hauser–Feshbach statistical model by at least 1 order of magnitude in the temperature range of X-ray burst interest. In addition, we consistently update the photodisintegration rate using the new 27 S mass. The influence of new rates of forward and reverse reaction in the abundances of isotopes produced in the rp-process is explored by postprocessing nucleosynthesis calculations. The final abundance ratio of 27 S/ 26 P obtained using the new rates is only 10% of that from the old rate. The abundance flow calculations show that the reaction path 26 P(p, γ) 27 S(β + ,ν) 27 P is not as important as previously thought for producing 27 P. The adoption of the new reaction rates for 26 P(p, γ) 27 S only reduces the final production of aluminum by 7.1% and has no discernible impact on the yield of other elements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Ethanol Conversion over La 0.7 Sr 0.3 MnO 3–x (100): Autocatalysis, Adjacent O-Vacancies, Disproportionation, and Dehydrogenation

The mechanism for catalytic conversion of ethanol over La 0.7 Sr 0.3 MnO 3– x (100) surface to acetaldehyde and ethene was investigated. Pre-exposure temperature-programmed reaction (PE-TPR) experiments were performed in which ethanol was introduced to oxidized or reduced surfaces followed by heating. In particular, sequential PE-TPR experiments were conducted to incrementally and gradually reduce the surface. The products and their ratios were investigated as a function of surface reduction. The data show that acetaldehyde and ethene production is catalyzed with hydrogen abstraction and oxygen abstraction reactions occurring by intermediates in vacancies at various temperatures >400 K. Adsorption of acetaldehyde followed by a temperature-programmed reaction does not produce ethene, indicating that acetaldehyde is not an intermediate to ethene and that the hydrogen and oxygen abstraction from ethanol to ethene are decoupled steps. Further evidence for this mechanistic nuance was obtained using isotopically labeled ethanol (CD 3 CH 2 OH), which produces CD 3 CHO and CD 2 CH 2 . Additionally, the ratio of aldehyde production to alkene production increases with reduction, suggesting that aldehyde is produced from a disproportionation reaction between ethoxy species in adjacent O-vacancies, while ethene is produced from a dehydrogenation reaction with ethoxy species in vacancies without requiring adjacent O-vacancies. Counterintuitively, this finding indicates that the more oxygenated product (aldehyde vs ethene) is favored with more vacancies and that the net alcohol conversion is autocatalytic. Density functional theory calculations were able to find the previously unknown disproportionation pathway between ethoxies in adjacent O-vacancies, and kinetic Monte Carlo simulations support this interpretation by reproducing experimental selectivities. The activation energies for these pathways are estimated as 132 ± 10 kJ/mol for the disproportionation reaction (when occurring between ethoxies in adjacent vacancies) and as 148 ± 11 kJ/mol for the direct dehydrogenation reaction of an ethoxy in a vacancy. Based on these results, a mechanism with operative pathways based on elementary steps in O-vacancies is reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Activity model for 36 elements in Fe-Ni-Si-S-C liquids with application to terrestrial planet accretion and mantle geochemistry: New data for Ru, Re, Pt, Os, Ti, Nb, and Ta

Understanding siderophile element partitioning between metal and silicate melts under diverse conditions can be used to place important constraints on the materials and conditions of planetary accretion and core formation, as well as post core formation processes. However, the effects of Si on the partitioning and activity coefficients for these elements are not well known, despite Si likely being one of the dominant light elements in Earth’s core. To address this gap in understanding, we have undertaken a systematic study of the highly siderophile elements Re, Pt, Os, and Ru, and the refractory lithophile elements Nb, Ta and Ti at 1600 °C and 1 GPa, to derive epsilon interaction parameters for these elements in FeSi metallic liquids. Positive epsilon interaction parameters were measured for Nb, Ta, Ti, Ru, Re, Pt, and Os, indicating that dissolved Si in Fe liquids causes a decrease in their metal/silicate partition coefficients (or ‘silicophobic’ behavior). Furthermore, ε$_{Re, Os, or Ru}^{Si}$ > ε$_{Re, Os, or Ru}^{S}$ which means Si causes a larger decrease in D(metal/silicate) than S, and the chalcophile behavior expected from some elements will be completely masked by the presence of Si in a metallic liquid. The new parameters are used to update an activity model that now includes 36 siderophile elements in Fe-Ni-Si-S-C liquids (27 trace elements considered here). Systematic assessment of these 27 elements shows which have the strongest affinity for Si, C, and S, and also how activity coefficients for these elements would vary during accretion and core formation in Earth, Mars, and Mercury of widely differing fO 2 and core compositional conditions. The activity model is combined with new partitioning expressions for Mo, W, Cr, Re Ru, Pt, and Os and applied to aspects of post core formation mantle geochemistry of Earth, Mars, and Mercury. Our updated expressions show that the BSE Mo/W ratio can easily be achieved with metal/silicate partitioning during growth of the Earth, whereas Re, Os and Ru become lower than and highly fractionated compared with BSE values during core formation and accretion, and thus nearly 99% of their BSE abundances are likely contributed by late accretion. Ru isotopes should be a very good indicator of the source material for the late accretion. The high Pt/Os and Re/Os developed in a deepening magma ocean during the growth of the Earth, indicates 186 Os and 187 Os isotopes could be coupled if this ancient material remained isolated and subsequently became entrained in mantle plumes and measured in surficial lavas. The extent to which this occurred will be limited by the low Os content of this ancient material, thus requiring mixing as a major component in plume sources. Martian mantle Hf/W ratio stays low during accretion and core formation modelling, suggesting that W isotope anomalies are more likely due to solid/liquid silicate fractionation than to core formation. Finally, Ti contents measured by MESSENGER at Mercury’s surface can be explained by segregation of either a metallic core (IW-6 to -8) or metallic core + sulfide (IW-4 to -7.5) followed by mantle melting.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Role of Surface Hydroxyls and Lattice Oxygen in Governing Selectivity and Restructuring During Acetic Acid Conversion on Fe 3 O 4 (001)

Understanding the reactivity of carboxylic acids on metal oxide surfaces is critical for elucidating ketonization mechanisms relevant to biomass upgrading. Here, we investigate the adsorption and thermal decomposition of acetic acid (CH 3 COOH) on Fe 3 O 4 (001) using scanning tunneling microscopy (STM), temperature-programmed reaction spectroscopy (TPRS), and X-ray photoelectron spectroscopy (XPS). At room temperature, acetic acid adsorbs dissociatively to form ordered bidentate acetate (CH 3 COO) overlayer that lifts the (√2 × √2)R 45° surface reconstruction. TPRS reveals ketene (CH 2 CO) as the dominant product, along with CO, CO 2 , and H 2 O, the latter evolving via a Mars–van Krevelen (MvK) mechanism. Isotopic labeling shows preferential CO 2 formation from the carboxyl carbon and a more balanced CO/CO 2 ratio from the methyl carbon, suggesting distinct oxidation pathways. STM imaging reveals embedded acetate intermediates filling surface oxygen vacancies created in MvK steps. Upon product formation completion (~700 K), extensive surface etching is observed, with pits elongated along the octahedral Fe rows. Approximately 20% of the surface oxygen is removed, consistent with vacancy formation stoichiometry inferred from product distributions. These findings demonstrate that carboxylate-induced restructuring of Fe 3 O 4 (001) involves both surface healing and reduction processes, offering mechanistic insights relevant to ketonization and broader carboxylic acid chemistry on metal oxides.

acetic acid↗
DOE OSTI2021

The use of a digital micromirror array as a temporal gate and spatial-filtering device for laser-induced breakdown spectroscopy and laser ablation molecular isotopic spectrometry

A digital micromirror array (DMMA) is used in a simple and inexpensive approach for spatially resolved temporal gating of atomic emission detection in laser-induced breakdown spectroscopy (LIBS). Selected mirrors in the array are actuated at a time delayed from the primary laser pulse, permitting optical gating with a response time of 160 ns while using a conventional CCD detector. Detector gating is shown to decrease noise from short-lived spectroscopic background (both continuum and N II from air), improving signal-to-background ratios by 22-times for selected samples and emission lines. The utility of rapid temporal gating is also demonstrated for the optical detection of isotopes using the laser-ablation molecular isotope spectrometry (LAMIS) experiment. Additionally, optical temporal gating and spatial filtering are used to isolate regions of the laser-induced plasma, enhancing signal from molecular emission. The potential of the simple technique for use in field-portable LIBS and LAMIS experiments is explored.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Separation of Hydrogen Using Pd/Ag Membranes: Experimental and Modeling Results with Potential Application to Direct Internal Recycle

Implementation of fusion energy requires processing the deuterium-tritium (D-T) mixture used to fuel the reaction, and separation of hydrogen isotopes from other gases is imperative. Specifically, the separation of hydrogen isotopes from helium is a matter of importance to the fusion fuel cycle community. Initial testing with a palladium-silver (Pd-Ag) membrane indicates that even moderate vacuum (~100 torr permeate pressure) can provide a high degree of separation (>90%) at a high ratio of H 2 to He. Given the presence of He in many fusion systems, a high technology readiness level (TRL) for Q 2 /He (where Q represents any isotope of hydrogen) separations is needed. This study demonstrates the efficacy of H 2 removal from He via permeation and potential applications for direct internal recycle. Modeling will accompany the experimental campaign to generate a predictive capability and quantify the separation performance. Modeling from previous hydrogen permeation studies has demonstrated that the typical Sieverts’ law fails to predict the measured permeation rates at high hydrogen fluxes. Existing models are being refined to integrate the effects of surface phenomena into permeation predictions, which have been expanded to account for mixtures with large ranges of Q 2 concentrations. These data will improve the TRL of permeators as a separation technology for the fusion fuel cycle.

08 HYDROGEN↗
DOE OSTI2024

The role of isotope mass on neutral fueling and density pedestal structure in the DIII-D tokamak

Abstract Experimental measurements on DIII-D of hydrogen neutral penetration lengths ( λ n 0 ) on the high field side (HFS) are longer by a factor of 2 than for deuterium consistent with the thermal velocity ratio for neutrals at the same temperature ( v t h H / v t h D = 2 ) . This ratio is constant for both low and high pedestal electron density. At low pedestal density ( n e ∼ 4 × 10 19 m − 3 ) , the neutral penetration length is greater than the density pedestal width for both isotopes, and the additional 40% increase of neutral penetration in hydrogen widens the pedestal by the same amount. As the density pedestal height increases ( n e ∼ 6 × 10 19 m − 3 ) , the neutral penetration lengths drop below the density pedestal widths for both isotopes, and the increased penetration of hydrogen has no increased effect on the pedestal width compared to deuterium. Extrapolating to future reactor-relevant high electron density pedestals, the isotope-mass change in neutral fueling on the HFS from the deepest neutral penetration of hydrogen, to the shortest neutral penetration of tritium will be negligible (0.2–0.4 cm) in comparison to estimates of the density pedestal width (6–8.5 cm).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Five-second coherence of a single spin with single-shot readout in silicon carbide

An outstanding hurdle for defect spin qubits in silicon carbide (SiC) is single-shot readout, a deterministic measurement of the quantum state. Here, we demonstrate single-shot readout of single defects in SiC via spin-to-charge conversion, whereby the defect’s spin state is mapped onto a long-lived charge state. With this technique, we achieve over 80% readout fidelity without pre- or postselection, resulting in a high signal-to-noise ratio that enables us to measure long spin coherence times. Combined with pulsed dynamical decoupling sequences in an isotopically purified host material, we report single-spin T 2 > 5 seconds, over two orders of magnitude greater than previously reported in this system. The mapping of these coherent spin states onto single charges unlocks both single-shot readout for scalable quantum nodes and opportunities for electrical readout via integration with semiconductor devices.

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

Long-Term 13 C Uptake by 12 C-Enriched Calcite

Knowledge of the exchange of carbon isotopes between dissolved inorganic carbon and calcite minerals is of long-standing importance for the interpretation of sedimentary paleoclimate records and 14 C transport in the geosphere. To assess the mechanism and rates of carbon isotope exchange, we equilibrated 12 C-pure synthetic calcite particles in water, first in a glovebox and then in contact with atmospheric P CO 2 and 13 C/ 12 C ratio, at two different temperatures. Cavity ring-down infrared spectroscopy δ 13 C measurements of the solid revealed sustained 13C incorporation for over a period of 500 days (21 °C) and 125 days (50 °C). We developed a quantitative model for recrystallization and isotope exchange, assuming that the interfacial free energy provides a thermodynamic driving force for the growth of larger particles at the expense of smaller ones. Furthermore, this Ostwald ripening model did not reproduce the kinetics of 13C uptake and required greater coarsening than observed. Rather, the data were best explained by a mechanism involving surface exchange and solid-phase diffusion of 13C into the particles with an inferred effective diffusion constant at 21 °C of about 10 –25 m 2 /s. Although this work cannot rule out the possibility that structural or chemical aspects of the synthetic particles enabled faster 13 C uptake than could be observed in natural systems, this study adds to the body of the recent work, suggesting that fast exchange processes are possible, likely through grain boundaries and other defects.

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

Isotopic dependence of the frequency of optical vibrations in molybdenum monohydride

We show that it is currently known that three hydrides – PdH x , MoH x , and TiH x – exhibit an inverse isotope effect in superconductivity. Namely, the phase with a heavier hydrogen isotope, deuterium, has a higher critical temperature. Hydrides and deuterides of palladium have intensively been studied both experimentally and theoretically, but the origin of the isotope effect has not been established with certainty. The commonly accepted explanation is that the effect is likely to be due to the strong anharmonicity of the optical hydrogen vibrations, which was considered to be responsible for the large deviation of the ratio of the fundamental optical frequencies ω H /ω D = 1.51 from the harmonic value $\sqrt{2}$ ≈ 1.41. In the present paper, powder samples of MoH 1.1(1) and MoD 1.07(3) were synthesized under a hydrogen / deuterium pressure of several gigapascals and studied by inelastic neutron scattering (INS) at ambient pressure and T = 10 K. The INS study demonstrated that optical vibrations of H atoms in MoH 1.1 and D atoms in MoD 1.07 are harmonic and the ratio of fundamental optical frequencies ω H /ω D = 1.44 is close to the harmonic value $\sqrt{2}$ ≈ 1.41. This shows that anharmonicity is not a necessary condition for the presence of the inverse isotope effect. The MoD 1.07 sample was additionally studied by neutron diffraction (ND) at ambient pressure and T = 100 K. In agreement with previous ND results for MoH 1.2 , the ND study of MoD 1.07 showed that deuterium atoms occupied almost all octahedral interstitial sites in its hexagonal close-packed metal lattice and formed a NiAs-type crystal structure with the composition close to MoD. The overstoichiometric composition MoD 1.07 of the deuteride is likely to result from a small fraction D/Mo ~ 0.07 of deuterium atoms partially occupying the tetrahedral interstices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Improved scaling law for the prediction of deuterium retention in beryllium co-deposits

Hydrogen isotope co-deposition with Be eroded from the first wall is expected to be the main fusion fuel retention mechanism in ITER. Since good fuel accounting is crucial for economic and safety reasons, reliable predictions of hydrogen isotope retention are needed. Furthermore, this study builds upon the well-established empirical De Temmerman scaling law that predicts D/Be ratios in co-deposited layers based on deposition temperature, deposition rate, and deuterium particle energy. Expanding the data used in the original development of the scaling law with an additional dataset obtained with more recent measurements using a different technique to the original De Temmerman approach, allows us to obtain new values for free parameters and improve the prediction capabilities of the new scaling law. In an effort to improve the model even further, scaling with D 2 background pressure was included and a new two-term model derived, describing D retention in low- and high-energy traps separately.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗