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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Phase transition phenomenology with nonparametric representations of the neutron star equation of state

Astrophysical observations of neutron stars probe the structure of dense nuclear matter and have the potential to reveal phase transitions at high densities. Most recent analyses are based on parametrized models of the equation of state with a finite number of parameters and occasionally include extra parameters intended to capture phase-transition phenomenology. However, such models restrict the types of behavior allowed and may not match the true equation of state. We introduce a complementary approach that extracts phase transitions directly from the equation of state without relying on, and thus being restricted by, an underlying parametrization. We then constrain the presence of phase transitions in neutron stars with astrophysical data. Current pulsar mass, tidal deformability, and mass-radius measurements disfavor only the strongest of possible phase transitions (latent energy per particle ≳ 100 MeV). Weaker phase transitions are consistent with observations. Here we further investigate the prospects for measuring phase transitions with future gravitational-wave observations and find that catalogs of O (100) events will (at best) yield Bayes factors of ~ 10 : 1 in favor of phase transitions even when the true equation of state contains very strong phase transitions. Our results reinforce the idea that neutron star observations will primarily constrain trends in macroscopic properties rather than detailed microscopic behavior. Fine-tuned equation of state models will likely remain unconstrained in the near future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

No detectable redox exchange between sulfur and iron during rapid cooling of basalts

The valence states of iron and sulfur in mantle-derived melts influence and respond to the composition of the mantle as well as the subsequent evolution of those melts in Earth's crust. Characterizing the valence states of iron and sulfur in silicate melts that have quenched to form glasses is therefore critical to understanding the composition of the mantle and the magmatic processes that take place before and during volcanic eruptions. Glasses quenched from silicate melts offer the opportunity to precisely measure sulfur and iron valence states, but whether the transition from melt to glass affects the valence state of sulfur and iron is uncertain. Here, we use the glassy margins of two pillow basalts, one from a mid-ocean ridge and one from a back-arc basin, as a natural experiment to test the effect of quench rate on sulfur and iron valence states. We report micro-X-ray Absorption Near Edge Structure (XANES) measurements of S 6+ /ΣS (S 6+ /[S 6+ +S 2- ]) and Fe 3+ /ΣFe (Fe 3+ /[Fe 2+ +Fe 3+ ]) along transects from the rapidly quenched rims of the pillows down into the slowly cooled crystal-rich interiors. The range of average quench rates estimated for our selected analysis areas range from 1.2 x 10 5 °C/sec at the pillow margin to 1.1 °C/sec in the interior and span quench rates experienced by natural and experimental glasses. On average, S6+/ΣS = 0.09 ± 0.01 and Fe 3+ /ΣFe = 0.147 ± 0.002 in the mid-ocean ridge sample and S 6+ /ΣS = 0.21 ± 0.01and Fe 3+ /ΣFe = 0.153 ± 0.004 in the back-arc sample, where the quoted uncertainty is the 1σ standard deviation of n= 9-16 analyses. We find that the S 6+ /ΣS and Fe 3+ /ΣFe values along transects in each sample show no systematic changes with depth, and by proxy, no systematic changes with quench rate. In each pillow, all measured S 6+ /ΣS and Fe 3+ /ΣFe ratios are within the absolute uncertainty of each technique. We propose that these observations are consistent with either sluggish reaction kinetics between sulfur and iron, or an insignificant temperature effect on sulfur-iron redox exchange equilibria. These observations demonstrate that sulfur and iron valence states in glasses with varying quench rates can be directly compared, and that changes in sulfur and iron valence during quench are below the limits of detection with XANES.

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

Laser power density dependence on charge state distribution of Ta ion laser plasma

Laser power density per pulse, which is commonly expressed with the unit of “W/cm2,” is an important parameter to characterize ablation plasma. To match a design charge state of heavy ion beam induced by a laser ion source, a laser power density must be carefully chosen. Above around 108 W/cm2 of laser power density, laser ablation plasma is emitted from the surface of solid material. Then, up to 109 W/cm2, the most abundant charge state is 1+. Because the ionization energy increases with higher charge states, increasing the laser intensity leads to the charge state distribution shifting higher. Increasing the density to increase charge states also results in lower time of flight due to higher velocities. The maximum laser power density is obtained by the smallest available laser spot size on the target material which is determined by the quality of the laser beam. For many accelerator applications, higher charge state beams are preferred. In particular cases, singly charge ion beams are demanded. Therefore, production of intermediate charge state beams has not been investigated well. In this study, we selected Ta4+ as an example demanded beam and tried to clarify how the transition of charge state distribution depends on laser power density. Conclusively, the possible specification of a laser ion source for Ta4+ delivery was elucidated.

Okamura, Masahiro (ORCID:0000000255521706)↗
DOE OSTI2020

Quark structure of the $\chi _{\mathrm{c}}(3P)$ and X(4274) resonances and their strong and radiative decays

We calculate the masses of χc(3P) states with threshold corrections in a coupled-channel model. The model was recently applied to the description of the properties of χc(2P) and χb(3P) multiplets (Ferretti and Santopinto in Phys Lett B 789:550, 2019]. We also compute the open-charm strong decay widths of the χc(3P) states and their radiative transitions. According to our predictions, the χc(3P) states should be dominated by the charmonium core, but they may also show small meson-meson components. The X(4274) is interpreted as a cc¯ χc1(3P) state. More information on the other members of the χc(3P) multiplet, as well as a more rigorous analysis of the X(4274)’s decay modes, are needed to provide further indications on the quark structure of the previous resonance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using the harmonic approximation (HA), which requires determination of critical states a priori. Here, we use neural networks to efficiently sample and directly calculate the free energy surface (FES) of a prototypical heterogeneous catalysis reaction—the dissociation of molecular nitrogen on ruthenium—at density-functional-theory-level accuracy. We find that the vibrational entropy of surface atoms, often neglected in HA for transition metal catalysts, contributes significantly to the reaction barrier. The minimum free energy path for dissociation reveals an “on-top” adsorbed molecular state prior to the transition state. While a previously reported flat-lying molecular metastable state can be identified in the potential energy surface, it is absent in the FES at relevant reaction temperatures. Finally, these findings demonstrate the importance of identifying critical points self-consistently on the FES for reactions that involve considerable entropic effects.

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

Gap states and valley-spin filtering in transition metal dichalcogenide monolayers

The magnetically induced valley-spin filtering in transition metal dichalcogenide monolayers ($\textit{MX}_2$, where $\textit{M}$ = Mo, W and X = S, Se, Te) promises a new paradigm in information processing. However, the detailed understanding of this effect is still limited, regarding its underlying transport processes. As such, herein it is suggested that the filtering mechanism can be greatly elucidated by the concept of metal-induced gap states (MIGS), appearing in the electrode-terminated $\textit{MX}_2$ materials, i.e., the referential filter setup. In particular, the gap states are predicted here to mediate valley- and spin-resolved charge transport near the ideal electrode/$\textit{MX}_2$ interface, and therefore to initiate filtering. It is also argued that the role of MIGS increases when the channel length is diminished, as they begin to govern the overall valley-spin transport in the tunneling regime. In what follows, the presented study yields fundamental scaling trends for the valley-spin selectivity with respect to the intrinsic physics of the filter materials. As a result, it facilitates insight into the analyzed effects and provides design guidelines toward efficient valley-spin filter devices that are based on the discussed materials or other hexagonal monolayers with a broken inversion symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Floquet engineering of strongly driven excitons in monolayer tungsten disulfide

Interactions of quantum materials with strong-laser fields can induce exotic nonequilibrium electronic states. Monolayer transition-metal dichalcogenides, a new class of direct-gap semiconductors with prominent quantum confinement, offer exceptional opportunities toward Floquet engineering of quasiparticle electron-hole states, or excitons. Strong-field driving has a potential to achieve enhanced control of electronic band structure, thus a possibility to open a new realm of exciton light-matter interactions. However, experimental implementation of strongly-driven excitons has so far remained out of reach. Here, we use mid-infrared laser pulses below the optical bandgap to excite monolayer tungsten disulfide up to a field strength of 0.3 V/nm, and demonstrate strong-field light dressing of excitons in the excess of a hundred millielectronvolt. Our high-sensitivity transient absorption spectroscopy further reveals formation of a virtual absorption feature below the 1s-exciton resonance, which is assigned to a light-dressed sideband from the dark 2p-exciton state. Quantum-mechanical simulations substantiate the experimental results and enable us to retrieve real-space movies of the exciton dynamics. Here, this study advances our understanding of the exciton dynamics in the strong-field regime, and showcases the possibility of harnessing ultrafast, strong-field phenomena in device applications of two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Constraining the release of Sn to the ambient melting point following shock loading using time-resolved x-ray diffraction

The formation of liquid following release from a shocked state governs the transition from spall to cavitation and the formation of ejecta in metals. In order to build physics-based models of these processes, it is necessary to critically evaluate the relative importance of kinetics and entropy generation during the release along with the accuracy of multiphase equations of state. Tin (Sn) has served as a testbed for a variety of experiments examining strength and ejecta due to its accessible melt boundary and solid–solid phase transitions. This work presents experiments examining the phase evolution of high purity Sn following the shock and release to ambient stress near the melting point. Sn is found to release to states between its ambient solidus and liquidus from approximately 19 to 33 GPa under uniaxial loading, with the two-phase region being characterized by a reduction in the intensity of the (220), (211) β -Sn doublet. Jetting experiments performed at 27–28 GPa exhibit comparable diffraction patterns with what is observed following the uniaxial release. The solid fractions of β-Sn in the ambient mixed phase region are found to decrease linearly with increasing shock stress as increasing liquid Sn is formed. Here, the results provide much needed information for interpreting measurements of dynamic strength at a high strain rate and experiments examining cavitation and shallow bubble collapse in Sn.

, spall↗
DOE OSTI2023

Reviewing flexibility in industrial electrification: Focusing on green ammonia and steel in the United States

The renewable energy transition in the power sector involves a paradigm shift for flexibility. Flexible demand is more attainable than before, while supply flexibility faces new constraints due to the increased share of variable renewable resources. Increased demand flexibility can allow less use of peaking power plants and avoid need for additional capacity. Industrial flexibility could be especially interesting in this regard, as industrial customers are larger on average than other customers and have typically provided the largest share of demand response in the United States. We consider industrial demand, studying characteristics of flexible industrial loads. We then examine the dynamics of change occurring around industrial load flexibility by focusing on two case studies: green ammonia and steel production via electric arc furnaces. Electric arc furnace steel production is an important component of current demand response programs, whereas green ammonia and green fuels offer new paradigms for flexibility. We analyze the structure and functions of the technological innovation systems of load flexibility in those two industries via interviews with twenty-two stakeholders. Here, we conclude that in the United States these technological innovation systems are not well-functioning for industry in general or for steel, but do seem to be present for green ammonia. Additionally, explicit connections between scope two greenhouse gas emissions (those from purchased energy) and flexibility are lacking, and likewise industry stakeholders do not appear to make a connection between decarbonization and load flexibility, thus flexible demand is not viewed as a tool in industrial decarbonization.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Reaction Mechanism of the Synthesis of a Disordered Rock Salt Cathode Material

Li-rich disordered rock salt (DRX) materials have recently emerged as a class of promising cathode materials for cobalt- and nickel-free Li-ion batteries that can achieve a high energy density and high electrochemical storage capacity. Here, the synthesis conditions of DRX were found to have a significant impact on the electrochemical performance of the final product formed and hence need to be carefully controlled. To date, the formation pathway of DRX materials has remained largely unexplored. In this work, the phase evolution of a DRX material, Li 1.1 Mn 0.8 Ti 0.1 O 1.9 F 0.1 (LMTF1811), during solid-state synthesis, was monitored using in situ synchrotron X-ray diffraction (sXRD). We have observed several crystalline intermediates formed during the synthesis process before the full formation of DRX. Ex situ X- ray absorption spectroscopy (XAS) was used to assess the local structure and charge states of the transition metals. F K-edge XAS collected from the final product LMTF1811 shows that the degree of F incorporation into the DRX phase is low.

Diffraction↗
DOE OSTI2022

Nuclear Data Sheets for A=24

Here, evaluated spectroscopic data and level schemes from radioactive decay and nuclear reaction studies are presented for 24 N, 24 O, 24 F, 24 Ne, 24 Na, 24 Mg, 24 Al, and 24 Si. This evaluation for A=24 supersedes the earlier one by R. B. Firestone (2007Fi14). Highlights of this evaluation are the following: In 24 O, the 7.4- and 7.65-MeV groups reported in 1 H( 24 O,p') (2012Ts03) and 9 Be( 26 F,nX) (2011Ho05), respectively, are considered as separate states in this evaluation, since the former one was observed to decay by only one neutron emission to 23 O, while the latter one by two sequential neutrons to 22 O. Based on assigned configurations, the 7.4- and 7.6-MeV groups are tentatively assigned negative and positive parities, respectively. Additional study would be useful to determine if these states are same or different. In 24 Na, 2014Fi01 (n,γ) proposed Jπ=(0,1,2) - for 4048.8 keV level based on weaker population from the capture state (J π =1 + ,2 + ) and mentioned to reexamine the J π =0 + assignment, suggested in earlier evaluations (1990En08, 2007Fi02). This evaluation includes the first observation of E0 transition, strength ρ 2 (E0)=0.380 70, for the 6432 keV transition from 0 + state at 6432 to 0 + g.s. in 24 Mg reported in 2020Do10. Authors proposed the first-excited 0+ state of 24 Mg to be superdeformed. In 24 Al, the excited level energies deduced from ( 3 He,t) measurements reported by different research groups vary significantly and it was not clear if some of those levels were same or different. Additional measurements are needed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Practical guide to replica exchange transition interface sampling and forward flux sampling

Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of the so-called rare events that are characterized by transitions between metastable states separated by sizable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Here, focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations, which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexities, providing a general guide for the critical assessment of RETIS and FFS simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Non-equilibrium rate theory for polariton relaxation dynamics

We derive an analytic expression of the non-equilibrium Fermi’s golden rule (NE-FGR) expression for a Holstein–Tavis–Cumming Hamiltonian, a universal model for many molecules collectively coupled to the optical cavity. These NE-FGR expressions capture the full-time-dependent behavior of the rate constant for transitions from polariton states to dark states. The rate is shown to be reduced to the well-known frequency domain-based equilibrium Fermi’s golden rule (E-FGR) expression in the equilibrium and collective limit and is shown to retain the same scaling with the number of sites in non-equilibrium and non-collective cases. We use these NE-FGR to perform population dynamics with a time-non-local and time-local quantum master equation and obtain accurate population dynamics from the initially occupied upper or lower polariton states. Furthermore, NE-FGR significantly improves the accuracy of the population dynamics when starting from the lower polariton compared to the E-FGR theory, highlighting the importance of the non-Markovian behavior and the short-time transient behavior in the transition rate constant.

Chemical dynamics↗
DOE OSTI2023

Solid‐State Reaction Heterogeneity During Calcination of Lithium‐Ion Battery Cathode

Abstract During solid‐state calcination, with increasing temperature, materials undergo complex phase transitions with heterogeneous solid‐state reactions and mass transport. Precise control of the calcination chemistry is therefore crucial for synthesizing state‐of‐the‐art Ni‐rich layered oxides (LiNi 1‐x‐y Co x Mn y O 2 , NRNCM) as cathode materials for lithium‐ion batteries. Although the battery performance depends on the chemical heterogeneity during NRNCM calcination, it has not yet been elucidated. Herein, through synchrotron‐based X‐ray, mass spectrometry microscopy, and structural analyses, it is revealed that the temperature‐dependent reaction kinetics, the diffusivity of solid‐state lithium sources, and the ambient oxygen control the local chemical compositions of the reaction intermediates within a calcined particle. Additionally, it is found that the variations in the reducing power of the transition metals (i.e., Ni, Co, and Mn) determine the local structures at the nanoscale. The investigation of the reaction mechanism via imaging analysis provides valuable information for tuning the calcination chemistry and developing high‐energy/power density lithium‐ion batteries.

Chemistry↗
DOE OSTI2021

Electrons matter in ferromagnetic criticality

When elemental iron is cooled from high temperatures, magnetic moments carried by its d-electrons begin a continuous transition to a state of parallel aligned moments below its Curie temperature TC of about 1040 K. As established in the mid-1900s, the statistical physics of this second order phase transition is universal, independent of the ordering temperature, material structure and chemical composition as well as the character of moment-bearing electrons. Finally, the thermodynamics of the phase transition is determined solely by symmetries of the transition’s order parameter – magnetization in the case of a ferromagnet.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of plasma on physical properties of water: nanocrystalline-to-amorphous phase transition and improving produce washing

Recently is was discovered in various applications that many physical and chemical properties of water change their temperature dependence between about 35 and 60 degrees Celsius. In particular, heat conductance, light absorption, and surface tension all change their temperature dependence. These drastic changes were associated with water gradually changing its mesoscopic structure: while at the higher temperatures water is a uniform media (amorphous state), at the temperatures below transition it consists of many nano-to-micro-scale clusters (crystalline state). This transition is similar to the second order phase transition. In the present paper we show that treating water with non-thermal plasma (adding plasma-created active compounds) can lower the temperature of the transition and thus cause a significant change in such physical quantities as surface tension, viscosity, freezing rate, and wettability and washability. We present analytical estimates of the transition temperature shift based on the Debye-Hückel theory. We discuss the produce-washing experiments that illustrate the predicted effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Far-forward neutrinos at the Large Hadron Collider

We present a new calculation of the energy distribution of high-energy neutrinos from the decay of charm and bottom hadrons produced at the Large Hadron Collider (LHC). In the kinematical region of very forward rapidities, heavy-flavor production and decay is a source of tau neutrinos that leads to thousands of charged-current tau neutrino events in a 1 m long, 1 m radius lead neutrino detector at a distance of 480 m from the interaction region. In our computation, next-to-leading order QCD radiative corrections are accounted for in the production cross-sections. Non-perturbative intrinsic-kT effects are approximated by a simple phenomenological model introducing a Gaussian kT-smearing of the parton distribution functions, which might also mimic perturbative effects due to multiple initial-state soft-gluon emissions. The transition from partonic to hadronic states is described by phenomenological fragmentation functions. To study the effect of various input parameters, theoretical predictions for D± s production are compared with LHCb data on double-differential cross-sections in transverse momentum and rapidity. The uncertainties related to the choice of the input parameter values, ultimately affecting the predictions of the tau neutrino event distributions, are discussed. We consider a 3+1 neutrino mixing scenario to illustrate the potential for a neutrino experiment to constrain the 3+1 parameter space using tau neutrinos and antineutrinos. We find large theoretical uncertainties in the predictions of the neutrino fluxes in the far-forward region. Untangling the effects of tau neutrino oscillations into sterile neutrinos and distinguishing a 3+1 scenario from the standard scenario with three active neutrino flavours, will be challenging due to the large theoretical uncertainties from QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗