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DOE OSTI2024

Modeling athermal phonons in novel materials using the G4CMP simulation toolkit

Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter Physics (G4CMP) package, originally developed for the Cryogenic Dark Matter Search (CDMS) experiment, models charge and phonon transport within silicon and germanium detectors and has been validated by experimental measurements of phonon caustics, mean charge-carrier drift velocities, and heat pulse propagation times. Here, in this work, we present a concise framework for expanding the capabilities for phonon transport to a number of other novel substrate materials of interest to the dark matter and quantum computing communities, including sapphire (Al 2 O 3 ), gallium arsenide (GaAs), lithium fluoride (LiF), calcium tungstate (CaWO 4 ), and calcium fluoride (CaF 2 ). We demonstrate the use of this framework in generating phonon transport properties of these materials and compare these properties with experimentally-determined values where available.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Directional dependence of equilibrated TLD-400 chips in multiple radiation fields

Fielding of thermoluminescent dosimeters (TLDs) for measurement of photon radiation dose in experiments is the standard practice for γ-irradiation facilities, pulsed power x-ray facilities, and reactor facilities at Sandia National Laboratories (SNL). Due to the high-dose experimental conditions and the mixed ( 1 n, γ) fields in these facilities, SNL radiation metrologists have historically used CaF 2 :Mn TLDs (also known as TLD-400). Recent inquiries to the radiation metrology staff have raised concerns that the aluminum-equilibrated TLD-400 chips may exhibit a directionally dependent response. The metrologists were asked whether the dose measured by the chip may be impacted by the angle of incidence on the equilibrated TLD. To provide a thorough answer to this query, a set of adjoint Monte Carlo radiation transport calculations was performed for three different equilibrated TLDs as well as bare TLD chips using the Integrated Tiger Series (ITS) code. The key feature of the adjoint calculations performed in this study is that each photon escaping the modeled geometry was tallied into angular bins to provide information on both the energy and angular dependence of the equilibrated chip. After the adjoint Monte Carlo calculations were completed, the resulting energy-dependent response function for each angular bin was convolved with multiple photon energy spectra representing various radiation facilities at SNL. The radiation facilities selected for analysis span a range of photon energies from approximately 1 keV up to approximately 20 MeV. Thus, the presented results are applicable to a wide variety of radiation facilities around the world. Although the bare TLD-400 chip was expected to display the largest variation due to the photon angle of impact on the dosimeter, the dosimeter with the thinnest aluminum equilibrator (SNL thin equilibrated TLD-400) was determined to have the biggest differential between the impact angle with the maximum dose ( D max ) and the impact angle with the minimum dose ( D min ). However, the SNL normal equilibrated TLD-400 chip demonstrated a dramatic reduction in that differential between maximum and minimum dose angles. The reduction in this differential is one of the dominant factors in experimenters’ choice to field these dosimeters at SNL radiation facilities. The results from the PNNL (Hanford) energy-flattening field capsule are consistent with the previous publications. The differential dose responses due to the photon impact angle indicate that experimenters should strive to field their TLD-400 dosimeters in a consistent manner to avoid additional uncertainty in the measurements based on dosimeter orientation.

Adjoint radiation transport↗

DOE OSTI2021

Sixty days of head-down tilt bed rest with or without artificial gravity do not affect the neuromuscular secretome

Highlights: • Long-term bed rest with/without artificial gravity does not affect the neuromuscular secretome. • Serum concentrations of markers of muscle wasting are not affected by bed rest/artificial gravity. • C-terminal Agrin Fragment serum concentrations are not affected by bed rest/artificial gravity. • Human centrifugation during bed rest does not have a negative impact on the neuromuscular secretome. Artificial gravity is a potential countermeasure to attenuate effects of weightlessness during long-term spaceflight, including losses of muscle mass and function, possibly to some extent attributable to disturbed neuromuscular interaction. The 60-day AGBRESA bed-rest study was conducted with 24 participants (16 men, 8 women; 33 ± 9 years; 175 ± 9 cm; 74 ± 10 kg; 8 control group, 8 continuous (cAG) and 8 intermittent (iAG) centrifugation) to assess the impact of bed rest with or without daily 30-min continuous/intermittent centrifugation with 1G at the centre of mass. Fasting blood samples were collected before and on day 6, 20, 40 and 57 during 6° head-down tilt bed rest. Concentrations of circulating markers of muscle wasting (GDF-8/myostatin; slow skeletal muscle troponin T; prostaglandin E2), neurotrophic factors (BDNF; GDNF) and C-terminal Agrin Fragment (CAF) were determined by ELISAs. Creatine kinase activity was assessed by colorimetric enzyme assay. Repeated-measures ANOVAs were conducted with TIME as within-subject, and INTERVENTION and SEX as between-subject factors. The analyses revealed no significant effect of bed rest or sex on any of the parameters. Continuous or intermittent artificial gravity is a safe intervention that does not have a negative impact of the neuromuscular secretome.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Shock Compression of Fluorapatite to 120 GPa

Apatite is a phosphate mineral relevant to shock metamorphism in planetary materials. Here, we report on the response of natural fluorapatite from Durango, Mexico under shock wave loading between 14.5 and 119.5 GPa. Wave profile measurements were obtained in plate-impact experiments conducted on [0001]-oriented fluorapatite single crystals. To GPa peak stresses, we observed a two-wave structure indicating an elastic-inelastic response with elastic wave amplitudes of 10.5–13.1 GPa. Between 39.1 and 62.1 GPa, a complex wave structure was observed involving the propagation of three waves. At and above 73.7 GPa, only a single shock wave was observed. The data above 73.7 GPa provided the following linear shock velocity – particle velocity relationship: U s = 6.5(2) + 0.78(6) u p , (mm/μs). Above 80 GPa, the densities in the shocked state exceed both the extrapolated 300-K density of fluorapatite and the predicted 300-K density for a mixture of the high-pressure assemblage, tuite and CaF 2 . Furthermore, this result indicates that fluorapatite undergoes a transition to a denser structure under shock loading at these conditions. The shock response of fluorapatite is observed to be similar to enstatite but stiffer than quartz and albite at the stresses examined in this work.

58 GEOSCIENCES↗

DOE OSTI2024

Trapping light in air with membrane metasurfaces for vibrational strong coupling

Optical metasurfaces can manipulate electromagnetic waves in unprecedented ways at ultra-thin engineered interfaces. Specifically, in the mid-infrared (mid-IR) region, metasurfaces have enabled numerous biochemical sensing, spectroscopy, and vibrational strong coupling (VSC) applications via enhanced light-matter interactions in resonant cavities. However, mid-IR metasurfaces are usually fabricated on solid supporting substrates, which degrade resonance quality factors (Q) and hinder efficient sample access to the near-field electromagnetic hotspots. Besides, typical IR-transparent substrate materials with low refractive indices, such as CaF 2 , NaCl, KBr, and ZnSe, are usually either water-soluble, expensive, or not compatible with low-cost mass manufacturing processes. Here, we present novel free-standing Si-membrane mid-IR metasurfaces with strong light-trapping capabilities in accessible air voids. We employ the Brillouin zone folding technique to excite tunable, high-Q quasi-bound states in the continuum (qBIC) resonances with our highest measured Q-factor of 722. Leveraging the strong field localizations in accessible air cavities, we demonstrate VSC with multiple quantities of PMMA molecules and the qBIC modes at various detuning frequencies. Our new approach of fabricating mid-IR metasurfaces into semiconductor membranes enables scalable manufacturing of mid-IR photonic devices and provides exciting opportunities for quantum-coherent light-matter interactions, biochemical sensing, and polaritonic chemistry. The authors introduce a mid-IR metasurface fabricated by decorating a free-standing Si-membrane with air holes. The enhanced light-matter interactions in such air cavities enable vibrational strong coupling and advanced biochemical sensing.

infrared spectroscopy↗

DOE OSTI2023

Low temperature tetragonal polymorph of CaZrF 6

A new tetragonal polymorph of CaZrF 6 can be prepared by high energy ball milling of a CaF 2 /ZrF 4 mixture, followed by heat treatment at 325 °C. This polymorph is thermodynamically stable with respect to the well-known cubic form at low temperatures. However, it readily transforms to the cubic form on heating above ~400 °C. The tetragonal (β) CaZrF 6 is not isostructural with any previously known alkaline earth AZrF 6 phase. Unlike the cubic form, which shows strong negative thermal expansion over a wide temperature range, the tetragonal form displays positive thermal expansion in all directions (100–400 K: α l ~ +17 × 10 –6 K –1 and +13 × 10 –6 K –1 along the a- and c-axes, respectively).

36 MATERIALS SCIENCE↗

DOE OSTI2025

Reference Correlations for the Density and Viscosity of Molten Alkali and Alkaline Earth Fluoride Salts

While there is a significant body of literature pertaining to thermophysical property measurements of molten salts, there is often a wide degree of variability among independent measurements of the same compounds. As such, the scientific community benefits greatly from an unbiased, independent assessment of duplicate datasets, so that reference correlations which describe these thermophysical properties as functions of temperature can be determined and then commonly used by researchers, scientists, and engineers. With regard to molten fluoride compounds, a significant time has elapsed since density and viscosity reference correlations have been determined; Janz conducted the most recent effort, in 1988, to provide reference correlations for the densities and viscosities of molten fluoride compounds via the National Standard Reference Data System coordinated by the National Bureau of Standards. Since then, new data have been published for molten fluoride compounds, and a new precedent has surfaced for putting forth reference correlations that involve fitting to multiple primary datasets. In this work, reference correlations are put forth for molten alkali and alkaline earth fluoride compounds in an effort to provide updated, improved correlations for general use. For molten alkali fluoride densities, estimated uncertainties with a 95% confidence interval are summarized as follows: LiF (0.63%), NaF (0.48%), KF (0.76%), RbF (0.93%), and CsF (0.75%). For molten alkaline earth fluoride densities, an estimated uncertainty was not able to be quantified for BeF 2 because of limited data; however, estimated uncertainties with a 95% confidence interval are summarized as follows for the remaining alkaline earth fluorides: MgF 2 (1.5%), CaF 2 (0.92%), SrF 2 (1.6%), and BaF 2 (0.23%). For molten alkali fluoride viscosities, uncertainty was not able to be quantified for RbF and CsF because of limited data; however, estimated uncertainties with a 95% confidence interval are summarized as follows for the remaining alkali fluorides: LiF (4.4%), NaF (3.0%), and KF (4.0%). For molten alkaline earth fluoride viscosities, limited consistent data resulted in the recommendation of single datasets (from literature) that are deemed to be the most trustworthy based on the quality of the underlying experimental studies.

Birri, A. [Oak Ridge National Laboratory (ORNL), O↗

DOE OSTI2022

Fast optical transport of ultracold molecules over long distances

Abstract Optically trapped laser-cooled polar molecules hold promise for new science and technology in quantum information and quantum simulation. Large numerical aperture optical access and long trap lifetimes are needed for many studies, but these requirements are challenging to achieve in a magneto-optical trap (MOT) vacuum chamber that is connected to a cryogenic buffer gas beam source, as is the case for all molecule laser cooling experiments so far. Long distance transport of molecules greatly eases fulfilling these requirements as molecules are placed into a region separate from the MOT chamber. We realize a fast transport method for ultracold molecules based on an electronically focus-tunable lens combined with an optical lattice. The high transport speed is achieved by the 1D red-detuned optical lattice, which is generated by interference of a focus-tunable laser beam and a focus-fixed laser beam. Efficiency of 48(8)% is realized in the transport of ultracold calcium monofluoride (CaF) molecules over 46 cm distance in 50 ms, with a moderate heating from 32(2) μ K to 53(4) μ K. Positional stability of the molecular cloud allows for stable loading of an optical tweezer array with single molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Validating first-principles phonon lifetimes via inelastic neutron scattering

Phonon lifetimes are a key component of quasiparticle theories of transport; yet first-principles lifetimes are rarely directly compared with inelastic neutron scattering (INS) results. Existing comparisons show discrepancies even at temperatures where perturbation theory is expected to be reliable. In this paper, we demonstrate that the reciprocal space voxel (q voxel), which is the finite region in reciprocal space required in INS data analysis, must be explicitly accounted for within theory in order to draw a meaningful comparison. Here, we demonstrate accurate predictions of peak widths of the scattering function when accounting for the q voxel in CaF 2 and ThO 2 . Passing this test implies high fidelity of the phonon interactions and the approximations used to compute the Green's function, serving as a critical benchmark of theory and indicating that other material properties should be accurately predicted, which we demonstrate for thermal conductivity.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics

Cubic phonon interactions are now regularly computed from first principles, and the quartic interactions have begun to receive more attention. Given this realistic anharmonic vibrational Hamiltonian, the classical phonon Green's function can be precisely measured using molecular dynamics, which can then be used to rigorously assess the range of validity for self-consistent diagrammatic approaches in the classical limit. Here we use the bundled irreducible derivative approach to efficiently and precisely compute the cubic and quartic phonon interactions of CaF 2 , systematically obtaining the vibrational Hamiltonian purely in terms of irreducible derivatives. We demonstrate that the 4-phonon sunset diagram has an important contribution to the optical phonon linewidths beyond T = 500 K. Reasonable results are obtained even at T = 900 K when performing self-consistency using the 4-phonon loop diagram and evaluating the 3-phonon bubble and 4-phonon sunset diagrams post-self-consistency. Further improvements are obtained by performing quasiparticle perturbation theory, where both the 4-phonon loop and the real part of the 3-phonon bubble are employed during self-consistency. Finally, our irreducible derivative approach to self-consistent perturbation theory is a robust tool for studying anharmonic phonons in both the quantum and classical regimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Raman Sideband Cooling of Molecules in an Optical Tweezer Array to the 3D Motional Ground State

Ultracold polar molecules are promising for quantum information processing and searches for physics beyond the standard model. Laser cooling to ultracold temperatures is an established technique for trapped diatomic and triatomic molecules. Further cooling of the molecules to near the motional ground state is crucial for reducing various dephasings in quantum and precision applications. In this work, we demonstrate Raman sideband cooling (RSC) of CaF molecules in optical tweezers to near their motional ground state, with average motional occupation quantum numbers of n ¯ x = 0.16 ( 12 ) , n ¯ y = 0.17 ( 17 ) (radial directions), and n ¯ z = 0.22 ( 16 ) (axial direction), and a 3-D motional-ground-state probability of 54 ± 18 % of the molecules that survive the RSC. This process paves the way to increase molecular coherence times in optical tweezers for robust quantum computation and simulation applications. Published by the American Physical Society 2024

Physics↗

DOE OSTI2021

Observation of microwave shielding of ultracold molecules

Harnessing the potential wide-ranging quantum science applications of molecules will require control of their interactions. Here, we used microwave radiation to directly engineer and tune the interaction potentials between ultracold calcium monofluoride (CaF) molecules. By merging two optical tweezers, each containing a single molecule, we probed collisions in three dimensions. The correct combination of microwave frequency and power created an effective repulsive shield, which suppressed the inelastic loss rate by a factor of six, in agreement with theoretical calculations. The demonstrated microwave shielding shows a general route to the creation of long-lived, dense samples of ultracold polar molecules and evaporative cooling.

Anderegg, Loïc↗

DOE OSTI2023

Dipolar spin-exchange and entanglement between molecules in an optical tweezer array

Ultracold polar molecules are promising candidate qubits for quantum computing and quantum simulations. Their long-lived molecular rotational states form robust qubits, and the long-range dipolar interaction between molecules provides quantum entanglement. In this work, we demonstrate dipolar spin-exchange interactions between single calcium monofluoride (CaF) molecules trapped in an optical tweezer array. We realized the spin- 1 2 quantum XY model by encoding an effective spin- 1 2 system into the rotational states of the molecules and used it to generate a Bell state through an iSWAP operation. Conditioned on the verified existence of molecules in both tweezers at the end of the measurement, we obtained a Bell state fidelity of 0.89(6). Using interleaved tweezer arrays, we demonstrate single-site molecular addressability.

Science & Technology - Other Topics↗

DOE OSTI2023

Magnesium production by molten salt electrolysis with liquid tin cathode and multiple effect distillation

Low-cost clean primary production of magnesium metal is important for its use in many applications, from light-weight structural components to energy technologies. This work describes new experiments and cost and emissions analysis for a magnesium metal production process. The process combines molten salt electrolysis of MgO using MgF₂-CaF₂ electrolyte and a reactive liquid tin cathode, with gravity-driven multiple effect thermal system (G-METS) distillation to separate out the magnesium product, and re-use of the tin. Electrolysis experiments with carbon anodes showed current yield above 90%, while a yttria-stabilized zirconia solid oxide membrane (SOM) anode experiment showed 84% current yield. G-METS distillation is an important component of the envisioned process. It can potentially lower costs and energy use considerably compared with conventional magnesium distillation. Techno-economic analysis including detailed mass and energy balances shows that this electrolyte composition could lower costs by utilizing CaO, which is the primary impurity in MgO, as the Hall-Héroult process uses the sodium impurity in alumina. Analysis options include: raw material types (magnesite rock vs. brine or seawater), drying and calcining using electricity vs. natural gas, and carbon vs. SOM anode type. Using SOM inert anodes results in a cost premium around 10%–15%, mostly due to higher electrical energy usage resulting from membrane resistance, and reduces GHG emissions by approximately 1 kg CO₂/kg Mg product. Capital and operating cost estimates, and cradle to gate greenhouse gas (GHG) emissions analysis under several raw material and process technology scenarios, show comparable costs and emissions to those of aluminum production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Theoretical study of the dipole moments of selected alkaline-earth halides

Ab initio calculations at the self-consistent-field (SCF), singles-plus-doubles configuration-interaction (SDCI), and coupled-pair functional (CPF) level, are reported for the dipole moments and dipole derivatives of the X2Sigma(+) ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X1Sigma(+) state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.

Langhoff, S. R.↗

NASA NTRS1987

Ca + HF - The anatomy of a chemical insertion reaction

A comprehensive first-principles theoretical investigation of the gas phase reaction Ca + HF - CaF + H is reported. Ab initio potential energy calculations are first discussed, along with characteristics of the computed potential energy surface. Next, the fitting of the computed potential energy points to a suitable analytical functional form is described, and maps of the fitted potential surface are displayed. The methodology and results of a classical trajectory calculation utilizing the fitted potential surface are presented. Finally, the significance of the trajectory study results is discussed, and generalizations concerning dynamical aspects of Ca + HF scattering are drawn.

Jaffe, R. L.↗

NASA NTRS1989

Aerodynamic flight evaluation analysis and data base update

Research was conducted to determine the feasibility of replacing the Solid Rocket Boosters on the existing Space Shuttle Launch Vehicle (SSLV) with Liquid Rocket Boosters (LRB). As a part of the LRB selection process, a series of wind tunnel tests were conducted along with aero studies to determine the effects of different LRB configurations on the SSLV. Final results were tabulated into increments and added to the existing SSLV data base. The research conducted in this study was taken from a series of wind tunnel tests conducted at Marshall's 14-inch Trisonic Wind Tunnel. The effects on the axial force (CAF), normal force (CNF), pitching moment (CMF), side force (CY), wing shear force (CSR), wing torque moment (CTR), and wing bending moment (CBR) coefficients were investigated for a number of candidate LRB configurations. The aero effects due to LRB protuberances, ET/LRB separation distance, and aft skirts were also gathered from the tests. Analysis was also conducted to investigate the base pressure and plume effects due to the new booster geometries. The test results found in Phases 1 and 2 of wind tunnel testing are discussed and compared. Preliminary LRB lateral/directional data results and trends are given. The protuberance and gap/skirt effects are discussed. The base pressure/plume effects study is discussed and results are given.

Boyle, W. W.↗

NASA NTRS1989

A liquid xenon imaging telescope for 1-30 MeV gamma-ray astrophysics

A study of the primary scintillation light in liquid xenon excited by 241 Am alpha particles and 207 Bi internal conversion electrons are discussed. The time dependence and the intensity of the light at different field strengths have been measured with a specifically designed chamber, equipped with a CaF sub 2 light transmitting window coupled to a UV sensitive PMT. The time correlation between the fast light signal and the charge signal shows that the scintillation signals produced in liquid xenon by ionizing particles provides an ideal trigger in a Time Projection type LXe detector aiming at full imaging of complex gamma-ray events. Researchers also started Monte Carlo calculations to establish the performance of a LXe imaging telescope for high energy gamma-rays.

Aprile, Elena↗