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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Supervised learning and the finite-temperature string method for computing committor functions and reaction rates

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and transition-state ensembles. Under the framework of transition path theory, Rotskoff et al. [Proceedings of the 2nd Mathematical and Scientific Machine Learning Conference, Proceedings of Machine Learning Research (PLMR, 2022), Vol. 145, pp. 757–780] proposes an algorithm where a feedback loop couples a neural network that models the committor function with importance sampling, mainly umbrella sampling, which collects data needed for adaptive training. Here, in this work, we show additional modifications are needed to improve the accuracy of the algorithm. The first modification adds elements of supervised learning, which allows the neural network to improve its prediction by fitting to sample-mean estimates of committor values obtained from short molecular dynamics trajectories. The second modification replaces the committor-based umbrella sampling with the finite-temperature string (FTS) method, which enables homogeneous sampling in regions where transition pathways are located. We test our modifications on low-dimensional systems with non-convex potential energy where reference solutions can be found via analytical or finite element methods, and show how combining supervised learning and the FTS method yields accurate computation of committor functions and reaction rates. We also provide an error analysis for algorithms that use the FTS method, using which reaction rates can be accurately estimated during training with a small number of samples. The methods are then applied to a molecular system in which no reference solution is known, where accurate computations of committor functions and reaction rates can still be obtained.

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

Nanolamellar phase transition in an additively manufactured eutectic high-entropy alloy under high pressures

Much is unknown about how phase transitions link to micro-/nano-structures in high-entropy systems, especially under extreme pressure and temperature conditions. This work studies the evolution of dual-phase nanolamellar eutectic high-entropy alloy phases of AlCoCrFeNi 2.1 generated by laser powder-bed fusion (L-PBF) for pressures up to 42 GPa. We compare quasi-hydrostatic high pressure synchrotron x-ray diffraction studies on L-PBF printed cylindrical samples up to 5.5 GPa (large-volume Paris–Edinburgh cell) to those carried out on an L-PBF printed foil in a diamond anvil cell where the pressure reached 42 GPa. Our results show that the initially alternating face-centered cubic (FCC) and body-centered cubic (BCC) nanolamellar structure of AlCoCrFeNi 2.1 transformed into single-phase FCC nanolamellae under high pressure with BCC–FCC phase transformation completion at 21 ± 3 GPa. Our results indicate a diffusionless BCC–FCC transformation in this additively manufactured far-from-equilibrium microstructure and demonstrate that the FCC phase is stable up to very high pressures. The measured equation of state for the FCC phase of AlCoCrFeNi 2.1 is presented up to 42 GPa and shows excellent agreement between the data obtained in large-volume press and diamond anvil cell experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phase stability of a eutectic high entropy alloy under extremes of pressures and temperatures

Additively manufactured high-entropy alloys are of interest because of their unique combination of high yield strength and large ductility achieved with far-from-equilibrium crystalline phases and micro/nanostructure morphology. We report on the phase transformation and thermal equation of state of the eutectic high-entropy alloy (EHEA) Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 , produced by laser powder-bed fusion (L-PBF). The EHEA was studied in a large-volume Paris–Edinburgh cell using energy-dispersive x-ray diffraction to a pressure of 5.5 GPa and a temperature of 1723 K. Static compression studies in diamond anvil cells using angle-dispersive x-ray diffraction extended the high-pressure structural data to 317 GPa at ambient temperature. The initial dual-phase nanolamellar face-centered cubic (FCC) and body-centered cubic (BCC) structure of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 transforms into a single FCC phase under high pressure, with the BCC-to-FCC phase transformation completing at 9 ± 2 GPa. The FCC phase remained stable up to the highest pressure of 317 GPa. The measured thermal equation of state for the FCC phase of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 is presented up to 5.5 GPa and 1473 K. We observed melting of the EHEA at 1698 ± 25 K at a pressure of 5.5 GPa, and the recrystallized sample shows an increased fraction of the CsCl-type (B2) phase at ambient conditions following release from the high-pressure high-temperature state. The BCC-to-FCC phase transition completion pressure is correlated with the nanolamellae thickness of the BCC layer in this diffusion-less transformation at ambient temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Static and shock compression studies of eutectic high-entropy alloy AlCoCrFeNi 2.1 to ultrahigh pressures

The high-entropy alloy with composition AlCoCrFeNi 2.1 , additively manufactured with the laser powder-bed fusion technique, has a far-from-equilibrium BCC/FCC eutectic nanolamellar structure. We studied the high-pressure response of this alloy under both static compression and high-strain rate shock compression. The response to static compression using a diamond anvil cell was studied at pressures up to 302 GPa with synchrotron x-ray diffraction at the advanced photon source. The high-pressure FCC-only phase of the EHEA previously observed by Pope et al. [AIP Adv. 13, 035124 (2023)] is found to be stable up to the highest pressure achieved in this study with a volume compression of V/V 0 = 0.587 at ambient temperature. The shock experiments were performed by using GEKKO XII lasers at the Institute of Laser Engineering, Osaka University. The principal Hugoniot equation-of-state of the EHEA was measured up to a pressure of 515 GPa and a compression of V/V 0 = 0.613. Additionally, the thermal equation of state of the EHEA was measured up to 6.2 GPa and 1623 K using a large-volume Paris–Edinburgh cell to obtain the temperature dependence of bulk modulus and thermal expansion coefficients. The melting temperature for EHEA AlCoCrFeNi 2.1 at a pressure of 5.6 GPa was measured to be 1648 ± 25 K. These results can be used to refine stochastic (or special) quasi-random structure (SQS) models for high-pressure high-temperature behavior of high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transport coefficients of warm dense matter from Kohn-Sham density functional theory

We present a comprehensive study of transport coefficients including DC electrical conductivity and related optical properties, electrical contribution to the thermal conductivity, and the shear viscosity via ab initio molecular dynamics and density functional theory calculations on the “priority 1” cases from the “Second Charged-Particle Transport Coefficient Workshop” [Stanek et al., Phys. Plasmas (to be published 2024)]. The purpose of this work is to carefully document the entire workflow used to generate our reported transport coefficients, up to and including our definitions of finite size and statistical convergence, extrapolation techniques, and choice of thermodynamic ensembles. In pursuit of accurate optical properties, we also present a novel, simple, and highly accurate algorithm for evaluating the Kramers–Kronig relations. These heuristics are often not discussed in the literature, and it is hoped that this work will facilitate the reproducibility of our data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Review of the second charged-particle transport coefficient code comparison workshop

We report the results of the second charged-particle transport coefficient code comparison workshop, which was held in Livermore, California on 24–27 July 2023. This workshop gathered theoretical, computational, and experimental scientists to assess the state of computational and experimental techniques for understanding charged-particle transport coefficients relevant to high-energy-density plasma science. Data for electronic and ionic transport coefficients, namely, the direct current electrical conductivity, electron thermal conductivity, ion shear viscosity, and ion thermal conductivity were computed and compared for multiple plasma conditions. Additional comparisons were carried out for electron–ion properties such as the electron–ion equilibration time and alpha particle stopping power. Overall, 39 participants submitted calculated results from 18 independent approaches, spanning methods from parameterized semi-empirical models to time-dependent density functional theory. In the cases studied here, we find significant differences—several orders of magnitude—between approaches, particularly at lower temperatures, and smaller differences—roughly a factor of five—among first-principles models. We investigate the origins of these differences through comparisons of underlying predictions of ionic and electronic structure. The results of this workshop help to identify plasma conditions where computationally inexpensive approaches are accurate, where computationally expensive models are required, and where experimental measurements will have high impact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Bioavailable soil Pb minimized by in situ transformation to plumbojarosite

Exposure to lead (Pb) during early life has persistent adverse health effects. During childhood, ingestion of bioavailable Pb in contaminated soils can be a major route of Pb absorption. Remediation to alter physiochemical properties of soil-borne Pb can reduce Pb bioavailability. Our laboratory-based approach for soil Pb remediation uses addition of iron (Fe) sulfate and application of heat to promote formation of plumbojarosite (PLJ), a sparingly soluble Pb-Fe hydroxysulfate mineral. We treated two soils with anthropogenic Pb contamination and samples of clean topsoil spiked with various Pb compounds (i.e., carbonate, chloride, phosphate [P], or sulfate) to convert native Pb species to PLJ and used a mouse assay to assess relative bioavailability (RBA) of Pb in untreated (U) and remediated soils. Bone and blood Pb levels were significantly lower (P < 0.001, Student's t test) in mice that consumed diets amended with remediated soils than with U soils. Estimated RBA for Pb in both remediated natural soils and Pb-mineral spiked soils were reduced by >90% relative to Pb RBA for U soils, which is substantially more effective than other soil amendments, including P. X-ray absorption spectroscopy showed that >90% of all Pb species in remediated soils were converted to PLJ, and ingested PLJ was not chemically transformed during gastrointestinal tract transit. Post treatment neutralization of soil pH did not affect PLJ stability, indicating the feasibility in field conditions. These results suggest that formation of PLJ in contaminated soils can reduce the RBA of Pb and minimize this medium’s role as a source of Pb exposure for young children.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

First-principles calculation of Hubbard U for Terbium metal under high pressure

Abstract Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction U of elemental Terbium (Tb) metal in the pressure range ∼ 0–65 GPa. The resulting first-principles U values with experimental crystal structures enable us to examine the magnetic properties of Tb using a DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases—including hcp, α -Sm, and dhcp—are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard U substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary U information for other quantum many-body techniques to study Tb under extreme pressure conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Search for magnetically-induced signatures in the arrival directions of ultra-high-energy cosmic rays measured at the Pierre Auger Observatory

We search for signals of magnetically-induced effects in the arrival directions of ultra-high-energy cosmic rays detected at the Pierre Auger Observatory. We apply two different methods. One is a search for sets of events that show a correlation between their arrival direction and the inverse of their energy, which would be expected if they come from the same point-like source, they have the same electric charge and their deflection is relatively small and coherent. We refer to these sets of events as “multiplets”. The second method, called “thrust”, is a principal axis analysis aimed to detect the elongated patterns in a region of interest. We study the sensitivity of both methods using a benchmark simulation and we apply them to data in two different searches. The first search is done assuming as source candidates a list of nearby active galactic nuclei and starburst galaxies. The second is an all-sky blind search. We report the results and we find no statistically significant features. We discuss the compatibility of these results with the indications on the mass composition inferred from data of the Pierre Auger Observatory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Testing effects of Lorentz invariance violation in the propagation of astroparticles with the Pierre Auger Observatory

Lorentz invariance violation (LIV) is often described by dispersion relations of the form E i 2 = m i 2 +p i 2 +δ i,n E 2+n with delta different based on particle type i , with energy E, momentum p and rest mass m. Kinematics and energy thresholds of interactions are modified once the LIV terms become comparable to the squared masses of the particles involved. Thus, the strongest constraints on the LIV coefficients δ i,n tend to come from the highest energies. At sufficiently high energies, photons produced by cosmic ray interactions as they propagate through the Universe could be subluminal and unattenuated over cosmological distances. Cosmic ray interactions can also be modified and lead to detectable fingerprints in the energy spectrum and mass composition observed on Earth. The data collected at the Pierre Auger Observatory are therefore possibly sensitive to both the electromagnetic and hadronic sectors of LIV. In this article, we explore these two sectors by comparing the energy spectrum and the composition of cosmic rays and the upper limits on the photon flux from the Pierre Auger Observatory with simulations including LIV. Constraints on LIV parameters depend strongly on the mass composition of cosmic rays at the highest energies. For the electromagnetic sector, while no constraints can be obtained in the absence of protons beyond 10 19 eV, we obtain δ γ,0 > -10 -21 , δ γ,1 > -10 -40 eV -1 and δ γ,2 > -10 -58 eV -2 in the case of a subdominant proton component up to 10 20 eV. For the hadronic sector, we study the best description of the data as a function of LIV coefficients and we derive constraints in the hadronic sector such as δ had,0 < 10 -19 , δ had,1 < 10 -38 eV -1 and δ had,2 < 10 -57 eV -2 at 5σ CL.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Search for photons above 10 19 eV with the surface detector of the Pierre Auger Observatory

We use the surface detector of the Pierre Auger Observatory to search for air showers initiated by photons with an energy above 10 19 eV. Photons in the zenith angle range from 30° to 60° can be identified in the overwhelming background of showers initiated by charged cosmic rays through the broader time structure of the signals induced in the water-Cherenkov detectors of the array and the steeper lateral distribution of shower particles reaching ground. Applying the search method to data collected between January 2004 and June 2020, upper limits at 95% CL are set to an E -2 diffuse flux of ultra-high energy photons above 10 19 eV, 2 × 10 19 eV and 4 × 10 19 eV amounting to 2.11 × 10 -3 , 3.12 × 10 -4 and 1.72 × 10 -4 km -2 sr -1 yr -1 , respectively. While the sensitivity of the present search around 2 × 10 19 eV approaches expectations of cosmogenic photon fluxes in the case of a pure-proton composition, it is one order of magnitude above those from more realistic mixed-composition models. The inferred limits have also implications for the search of super-heavy dark matter that are discussed and illustrated.

ultra high energy photons and neutrinos↗
DOE OSTI2023

Constraining the sources of ultra-high-energy cosmic rays across and above the ankle with the spectrum and composition data measured at the Pierre Auger Observatory

In this work we present the interpretation of the energy spectrum and mass composition data as measured by the Pierre Auger Collaboration above 6 × 10$^{17}$ eV. We use an astrophysical model with two extragalactic source populations to model the hardening of the cosmic-ray flux at around 5 × 10$^{18}$ eV (the so-called “ankle” feature) as a transition between these two components. We find our data to be well reproduced if sources above the ankle emit a mixed composition with a hard spectrum and a low rigidity cutoff. The component below the ankle is required to have a very soft spectrum and a mix of protons and intermediate-mass nuclei. The origin of this intermediate-mass component is not well constrained and it could originate from either Galactic or extragalactic sources.To the aim of evaluating our capability to constrain astrophysical models, we discuss the impact on the fit results of the main experimental systematic uncertainties and of the assumptions about quantities affecting the air shower development as well as the propagation and redshift distribution of injected ultra-high-energy cosmic rays (UHECRs).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Constraining models for the origin of ultra-high-energy cosmic rays with a novel combined analysis of arrival directions, spectrum, and composition data measured at the Pierre Auger Observatory

The combined fit of the measured energy spectrum and shower maximum depth distributions of ultra-high-energy cosmic rays is known to constrain the parameters of astrophysical models with homogeneous source distributions. Studies of the distribution of the cosmic-ray arrival directions show a better agreement with models in which a fraction of the flux is non-isotropic and associated with the nearby radio galaxy Centaurus A or with catalogs such as that of starburst galaxies. Here, we present a novel combination of both analyses by a simultaneous fit of arrival directions, energy spectrum, and composition data measured at the Pierre Auger Observatory. The model takes into account a rigidity-dependent magnetic field blurring and an energy-dependent evolution of the catalog contribution shaped by interactions during propagation. We find that a model containing a flux contribution from the starburst galaxy catalog of around 20% at 40 EeV with a magnetic field blurring of around 20° for a rigidity of 10 EV provides a fair simultaneous description of all three observables. The starburst galaxy model is favored with a significance of 4.5σ (considering experimental systematic effects) compared to a reference model with only homogeneously distributed background sources. By investigating a scenario with Centaurus A as a single source in combination with the homogeneous background, we confirm that this region of the sky provides the dominant contribution to the observed anisotropy signal. Models containing a catalog of jetted active galactic nuclei whose flux scales with the γ-ray emission are, however, disfavored as they cannot adequately describe the measured arrival directions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Impact of the magnetic horizon on the interpretation of the Pierre Auger Observatory spectrum and composition data

The flux of ultra-high energy cosmic rays reaching Earth above the ankle energy (5 EeV) can be described as a mixture of nuclei injected by extragalactic sources with very hard spectra and a low rigidity cutoff.Extragalactic magnetic fields existing between the Earth and the closest sources can affect the observed CR spectrum by reducing the flux of low-rigidity particles reaching Earth. We perform a combined fit of the spectrum and distributions of depth of shower maximum measured with the Pierre Auger Observatory including the effect of this magnetic horizon in the propagation of UHECRs in the intergalactic space.We find that, within a specific range of the various experimental and phenomenological systematics, the magnetic horizon effect can be relevant for turbulent magnetic field strengths in the local neighbourhood in which the closest sources lieof order B$_{rms}$ ≃ (50–100) nG (20 Mpc/d$_{s}$)( 100 kpc/L$_{coh}$)$^{1/2}$, with d$_{s}$ the typical intersource separation and L$_{coh}$ the magnetic field coherence length. When this is the case,the inferred slope of the source spectrum becomes softer and can be closer to the expectations of diffusive shock acceleration, i.e., ∝ E$^{-2}$.An additional cosmic-ray population with higher source density and softer spectra, presumably also extragalactic and dominating the cosmic-ray flux at EeV energies, is also required to reproduce the overall spectrum and composition results for all energies down to 0.6 EeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Search for a diffuse flux of photons with energies above tens of PeV at the Pierre Auger Observatory

Diffuse photons of energy above 0.1 PeV, produced through the interactions between cosmic rays and either interstellar matter or background radiation fields, are powerful tracers of the distribution of cosmic rays in the Galaxy. Furthermore, the measurement of a diffuse photon flux would be an important probe to test models of super-heavy dark matter decaying into gamma-rays. In this work, we search for a diffuse photon flux in the energy range between 50 PeV and 200 PeV using data from the Pierre Auger Observatory. For the first time, we combine the air-shower measurements from a 2 km 2 surface array consisting of 19 water-Cherenkov surface detectors, spaced at 433 m, with the muon measurements from an array of buried scintillators placed in the same area. Using 15 months of data, collected while the array was still under construction, we derive upper limits to the integral photon flux ranging from 13.3 to 13.8 km -2 sr -1 yr -1 above tens of PeV. We extend the Pierre Auger Observatory photon search program towards lower energies, covering more than three decades of cosmic-ray energy. This work lays the foundation for future diffuse photon searches: with the data from the next 10 years of operation of the Observatory, this limit is expected to improve by a factor of ∼20.

cosmic rays detectors↗
DOE OSTI2020

Studies on the response of a water-Cherenkov detector of the Pierre Auger Observatory to atmospheric muons using an RPC hodoscope

Extensive air showers, originating from ultra-high energy cosmic rays, have been successfully measured through the use of arrays of water-Cherenkov detectors (WCDs). Sophisticated analyses exploiting WCD data have made it possible to demonstrate that shower simulations, based on different hadronic-interaction models, cannot reproduce the observed number of muons at the ground. The accurate knowledge of the WCD response to muons is paramount in establishing the exact level of this discrepancy. In this work, we report on a study of the response of a WCD of the Pierre Auger Observatory to atmospheric muons performed with a hodoscope made of resistive plate chambers (RPCs), enabling us to select and reconstruct nearly 600 thousand single muon trajectories with zenith angles ranging from 0$^\circ$ to 55$^\circ$. Comparison of distributions of key observables between the hodoscope data and the predictions of dedicated simulations allows us to demonstrate the accuracy of the latter at a level of 2%. As the WCD calibration is based on its response to atmospheric muons, the hodoscope data are also exploited to show the long-term stability of the procedure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Reconstruction of events recorded with the surface detector of the Pierre Auger Observatory

Cosmic rays arriving at Earth collide with the upper parts of the atmosphere, thereby inducing extensive air showers. When secondary particles from the cascade arrive at the ground, they are measured by surface detector arrays. We describe the methods applied to the measurements of the surface detector of the Pierre Auger Observatory to reconstruct events with zenith angles less than $60^\circ$ using the timing and signal information recorded using the water-Cherenkov detector stations. In addition, we assess the accuracy of these methods in reconstructing the arrival directions of the primary cosmic ray particles and the sizes of the induced showers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗