Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “static condensation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8

Femtosecond diffraction and dynamic high pressure science

Solid-state material at high pressure is prevalent throughout the Universe, and an understanding of the structure of matter under such extreme conditions, gleaned from x-ray diffraction, has been pursued for the best part of a century. The highest pressures that can be reached to date (2 TPa) in combination with x-ray diffraction diagnosis have been achieved by dynamic compression via laser ablation. The past decade has witnessed remarkable advances in x-ray technologies, with novel x-ray Free-Electron-Lasers (FELs) affording the capacity to produce high quality single-shot diffraction data on timescales below 100 fs. We provide a brief history of the field of dynamic compression, spanning from when the x-ray sources were almost always laser-plasma based, to the current state-of-the art diffraction capabilities provided by FELs. We give an overview of the physics of dynamic compression, diagnostic techniques, and the importance of understanding how the rate of compression influences the final temperatures reached. We provide illustrative examples of experiments performed on FEL facilities that are starting to give insight into how materials deform at ultrahigh strain rates, their phase diagrams, and the types of states that can be reached. We emphasize that there often appear to be differences in the crystalline phases observed between the use of static and dynamic compression techniques. We give our perspective on both the current state of this rapidly evolving field and some glimpses of how we see it developing in the near-to-medium term.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Vibronic and Environmental Effects in Simulations of Optical Spectroscopy

Including both environmental and vibronic effects is important for accurate simulation of optical spectra, but combining these effects remains computationally challenging. We outline two approaches that consider both the explicit atomistic environment and the vibronic transitions. Both phenomena are responsible for spectral shapes in linear spectroscopy and the electronic evolution measured in nonlinear spectroscopy. The first approach utilizes snapshots of chromophore-environment configurations for which chromophore normal modes are determined. We outline various approximations for this static approach that assumes harmonic potentials and ignores dynamic system-environment coupling. The second approach obtains excitation energies for a series of time-correlated snapshots. This dynamic approach relies on the accurate truncation of the cumulant expansion but treats the dynamics of the chromophore and the environment on equal footing. Both approaches show significant potential for making strides toward more accurate optical spectroscopy simulations of complex condensed phase systems.

Chemistry↗

Dynamical Considerations of Hypothesized Vertically Stacked Meridional Circulation Cells in the Ice Giant Atmospheres

This study examines the dynamical implications of the vertically stacked meridional circulation structure hypothesized for the atmospheres of Uranus and Neptune. The existence of vertically stacked circulation cells was first hypothesized for Jupiter to explain the puzzling observation during Voyager and Galileo missions that Jupiter’s thunderstorms tend to erupt in regions where the atmosphere is expected to have enhanced static stability rather than reduced static stability. Since then, Juno has added a wealth of data, including the deep ammonia distribution, to add further context to this hypothesis. For the Ice Giant planets, a similar hypothesis for vertically stacked circulation was proposed to explain the meridional distribution of methane in the upper troposphere near the 1-bar level, and further hypothesized that Uranus and Neptune may harbor three layers of cells at depth driven by condensations of methane for the top cell, hydrogen sulfide-methane mixture for the middle cell, and ammonia-hydrogen sulfide-methane mixture for the lowest cell. This study examines the dynamical implications of the existence of such vertically stacked cells. Specifically, using the Eulerian Mean framework in the beta-plane, we derive the constraints for the eddy momentum flux, diabatic heating (i.e. latent heat), and eddy heat flux required to balance the vertically stacked circulation. Using these constraints, observable effects will be identified to guide future observations by the upcoming missions to Uranus and Neptune that may test the hypothesized vertically stacked circulation.

Kunio M Sayanagi↗

Nature of the magnetic stripes in fully oxygenated La 2 CuO 4+y

We present triple-axis neutron scattering studies of static and dynamic magnetic stripes in an optimally oxygen-doped cuprate superconductor, La 2 CuO 4+y , which exhibits a clean superconducting transition at T c = 42 K. Polarization analysis reveals that the magnetic stripe structure is equally represented along both of the tetragonal crystal axes and that the fluctuating stripes display significant weight for in-plane as well as out-of-plane spin components. Both static magnetic order as well as low-energy fluctuations are fully developed in zero applied magnetic field and the low-energy spin fluctuations at ℏω = 0.3 – 10 meV intensify on cooling. We interpret this as an indication that superconductivity and low-energy spin fluctuations coexist microscopically in spatial regions which are separated from domains with static magnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Field-induced magnetization of δ -plutonium from density functional theory

Here, we present results from density functional theory (DFT) calculations of magnetization, induced by an external magnetic field, for δ-phase plutonium. The fully relativistic electronic structure accounts for Zeeman splitting effects through a Hamiltonian that couples the magnetic field to both spin and orbital magnetic moments. The electronic-structure model is further improved by an extension to DFT in terms of an orbital-orbital coupling via the conventional orbital-polarization method, as has routinely been done for plutonium. The response to the applied magnetic field is shown to be weak in the DFT model, with induced magnetic moments of the order of in magnetic fields up to 30 T. These results are in accord with recent assessments from x-ray magnetic circular dichroism measurements in magnetic field on δ-plutonium. Somewhat surprisingly, a model assuming δ-plutonium to be absent magnetic moments shows stronger response to an external static magnetic field than models allowing for antiferromagnetism or magnetic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Design of functional materials based on new principles of disorder

The main goal of the project for many years was to study and understand the jamming transition and the properties of the marginally jammed state, and to apply that understanding to real systems, including atomic, molecular, metallic and polymeric glasses, colloidal suspensions, granular materials, foams and emulsions, as well as the dynamics of systems driven away from the static jammed state by applying temperature or strain. As we gained greater insight into the jamming problem, we applied it to other big problems that had not previously been recognized as being related to jamming, such as memory formation, metamaterials design and learning.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Hund's metal physics: From SrNiO 2 to LaNiO 2

We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd 1-x Sr x NiO 2 , using density functional theory plus dynamical mean-field theory calculations. Starting with the multiorbital compound SrNiO 2 , our calculations show that despite large charge-carrier doping from SrNiO 2 to LaNiO 2 , the Ni-3d total occupancy is barely changed due to the decreased hybridization with the occupied oxygen-2p states and increased hybridization with the unoccupied La-5d states. Thus, using SrNiO 2 as a reference, La 1-x Sr x NiO 2 is naturally and conclusively found to be a multiorbital electronic system with characteristic Hund's metal behaviors, such as metallicity, the importance of high-spin configurations, tendency towards orbital differentiation, and the absence of magnetism in regimes which are ordered according to static mean-field theories. Finally, our results are in good agreement with the existing spectroscopic studies and make an essential step towards an understanding of the electronic structures of Nd 1-x Sr x NiO 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Metastable antiphase boundary ordering in CaFe 2 O 4

CaFe 2 O 4 is an $\textit{S}$ = 5/2 antiferromagnet exhibiting two magnetic orders that shows regions of coexistence at some temperatures. Using a Green’s function formalism, we model neutron scattering data of the spin wave excitations in this material, elucidating the microscopic spin Hamiltonian. In doing so, we suggest that the low-temperature A phase order (↑↑↓↓) finds its origins in the freezing of antiphase boundaries created by thermal fluctuations in a parent B phase order (↑↓↑↓). In this work, the low-temperature magnetic order observed in CaFe 2 O 4 is thus the result of a competition between the exchange coupling along $\textit{c}$, which favors the B phase, and the single-ion anisotropy, which stabilizes thermally generated antiphase boundaries, leading to static metastable A phase order at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Crystal-liquid-vapor equilibrium experiments at high temperature (less than or equal to 1800 C) and low, controlled oxygen and hydrogen pressure (10(-1) to 10(-9) PA)

Evidence from carbonaceous chrondrites points to refractory oxides in the system CaO-MgO-Al2O3-TiO2-SiO2-Fe-O as being among the earliest phases to condense from the solar nebula. It is necessary to establish the equilibrium relationships between the relevant crystalline and amorphous phases before the chemical constraints can be meaningfully applied to models of solar system history. Preliminary experiments on earth show that such experiments are feasible. Earth-based experiments suffer from several unavoidable problems. These problems can be overcome by experimentation in the Space Station where the experiments can be conducted under near static pressure conditions and where total pressure equals the sum of controlled hydrogen and oxygen pressures and can be controlled for periods exceeding several hours.

Mysen, B. O.↗

Nematic transition and nanoscale suppression of superconductivity in Fe(Te,Se)

The interplay of different electronic phases underlies the physics of unconventional superconductors. One of the most intriguing examples is a high-temperature superconductor, FeTe 1 – x Se x . This superconductor undergoes both a topological transition, linked to the electronic band inversion, and an electronic nematic phase transition, associated with rotation symmetry breaking, around the same Se composition where the superconducting transition temperature peaks. In this regime, nematic fluctuations and symmetry-breaking strain could be important, but this is yet to be fully explored. Using spectroscopic-imaging scanning tunnelling microscopy, we study the electronic nematic transition in FeTe 1 – x Se x as a function of composition. Near the critical Se composition, we find electronic nematicity in nanoscale regions. The superconducting coherence peaks are suppressed in areas where static nematic order is the strongest. By analysing atomic displacement in scanning tunnelling microscopy topographs, we find that small anisotropic strain can give rise to these strongly nematic localized regions. Furthermore, our experiments reveal a tendency of FeTe 1 – x Se x , near x ≈ 0.45, to form puddles hosting static nematic order, suggestive of nematic fluctuations pinned by structural inhomogeneity, and demonstrate the effect of anisotropic strain on superconductivity in this regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ultrashort XUV pulse absorption spectroscopy of partially oxidized cobalt nanoparticles

High-order harmonic generation (HHG) based transient extreme ultraviolet (XUV) absorption spectroscopy is an emerging technique to trace photoinduced charge carrier dynamics in condensed phase materials with femtosecond and even attosecond temporal resolution and elemental specificity. However, its application to nanoparticulate samples that are relevant, for example, for novel photocatalytic light harvesting concepts, has been limited. This is in part due to the challenge to produce residual-free samples on ultrathin, XUV-transparent substrates as well as a widespread understanding that sparsely distributed nanoparticles do not provide sufficient contrast for XUV absorption measurements. Here, we present static XUV absorption spectra of partially oxidized Co nanowire-structures with diameters of approximately 4.5 nm and lengths between 10 and 40 nm, recorded with an ultrashort pulse HHG light source. Nanoparticles are synthesized by the agglomeration of Co atoms inside superfluid helium droplets, followed by surface deposition and oxidation in ambient air. The method is uniquely suited for residual-free synthesis of transition metal nanowires and their deposition on ultrathin substrates. Analysis by high-resolution transmission electron microscopy reveals the formation of CoO nanowires with regions of unoxidized Co in their interior. The nanoparticle samples are investigated in an HHG-driven ultrafast XUV absorption setup. Despite the low surface coverage of only 23%, the recorded spectrum exhibits a distinct absorption feature at the Co M 2,3 (2p) edge near 60 eV with a peak height of about 40 mOD. Finally, the results support the feasibility of table-top ultrafast transient XUV absorption studies of photoinduced dynamics in transition metal oxide nanoparticles with sub-monolayer surface coverage.

74 ATOMIC AND MOLECULAR PHYSICS↗

Importance of dynamic lattice effects for crystal field excitations in the quantum spin ice candidate Pr 2 Zr 2 O 7

We explore dynamic interactions between the crystal lattice and magnetic degrees of freedom in a frustrated magnetic system using the example of a pyrochlore quantum spin-ice candidate Pr 2 Zr 2 O 7 . Using Raman scattering spectroscopy we demonstrate that crystal electric field excitations of Pr3+, which define the magnetic properties of Pr 2 Zr 2 O 7 , cannot be understood within a model of a static lattice. We identify vibronic interactions with a phonon which lead to a splitting of a doublet crystal field excitation at around 55 meV. We also observe an unconventional behavior of a splitting of the non-Kramers ground state doublet of Pr 3+ , revealed by observing excitations to the first excited singlet state $E$$^{0}_{g}$ → A 1 g at around 10 meV. The splitting has a strong temperature dependence, where the doublet structure is most prominent between 50 and 100 K, and the weight of one of the components strongly decreases on cooling contrary to simple thermal population tendency. Furthermore, we suggest a static or dynamic deviation of Pr 3+ from the position in the ideal crystal structure can be the origin of the effect, with the deviation strongly decreasing at low temperatures.

36 MATERIALS SCIENCE↗

Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond

The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to include dynamical screening from phonons at lowest order in the electron-phonon interaction. We apply this generalized BSE approach to a series of inorganic lead halide perovskites, CsPbX 3 , with X=Cl, Br, and I. We find that inclusion of screening from phonons significantly reduces the computed exciton binding energies of these systems. By deriving a simple expression for phonon screening effects, we reveal general trends for their importance in semiconductors and insulators, based on a hydrogenic exciton model. We demonstrate that the magnitude of the phonon screening correction in isotropic materials can be reliably predicted using four material specific parameters: the reduced effective mass, static and optical dielectric constants, and frequency of the most strongly coupled longitudinal-optical phonon mode. Finally, this framework helps to elucidate the importance of phonon screening and its relation to excitonic properties in a broad class of semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Beyond magnons in Nd 2 ScNbO 7 : An Ising pyrochlore antiferromagnet with all-in–all-out order and random fields

We report the low-temperature magnetic properties of Nd 3+ pyrochlore Nd 2 ScNbO 7 . Susceptibility and magnetization show an easy-axis moment, and heat capacity reveals a phase transition to long-range order at T N =371(2) mK with a fully recovered ΔS=Rln(2), 53% of it recovered for T>T N . Elastic neutron scattering shows a long-range all-in all-out magnetic order with low-Q diffuse elastic scattering. Inelastic neutron scattering shows a low-energy flat band, indicating a magnetic Hamiltonian similar to Nd 2 Zr 2 O 7 . Nuclear hyperfine excitations measured by ultra-high-resolution neutron backscattering indicate a distribution of static electronic moments below T N , which may be due to B-site disorder influencing Nd crystal electric fields. Analysis of heat-capacity data shows an unexpected T-linear or T 3/2 term which is inconsistent with conventional magnon quasiparticles, but is consistent with fractionalized spinons or gapless local spin excitations. We use legacy data to show similar behavior in Nd 2 Zr 2 O 7 . Comparing local static moments also reveals a suppression of the nuclear Schottky anomaly in temperature, evidencing a fraction of Nd sites with nearly zero static moment, consistent with exchange-disorder-induced random singlet formation. Finally, taken together, these measurements suggest an unusual fluctuating magnetic ground state which mimics a spin liquid, but may not actually be one.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Order-disorder charge density wave instability in the kagome metal (Cs,Rb)V 3 Sb 5

The origin of the charge density wave phases in the kagome metal compound AV 3 Sb 5 is still under great scrutiny. Here, we combine diffuse and inelastic x-ray scattering to identify a 3-dimensional precursor of the charge order at the L point that condenses into a CDW through a first order phase transition. The quasi-elastic critical scattering indicates that the dominant contribution to the diffuse precursor is the elastic central peak without phonon softening. However, the inelastic spectra show a small broadening of the Einstein-type phonon mode on approaching T CDW . Our results point to the situation where the Fermi surface instability at the L point is of order-disorder type with critical growth of quasi-static domains. The experimental data indicate that the CDW consists on an alternating Star of David and trihexagonal distortions and its dynamics goes beyond the classical weak-coupling scenario and is discussed within strong-electron phonon coupling and non-adiabatic models.

36 MATERIALS SCIENCE↗

Changing Characteristics of Tropical Extreme Precipitation-Cloud Regimes in Warmer Climates

In this paper, we have investigated the changing characteristics of climatic scale (monthly) tropical extreme precipitation in warming climates using the Energy Exascale Earth System Model (E3SM). Results are from Atmospheric Model Intercomparison Project (AMIP)-type simulations driven by a) control experiment with present-day sea surface temperature (SST) and CO 2 concentration, b) P4K, same as in a) but with uniform increase by 4K in SST globally, and c) same as in a), but with imposed SST and CO 2 concentration from outputs of coupled E3SM forced by 4xCO 2 concentration. We find that as the surface warms under P4K and 4xCO 2 , both convective and stratiform rain increase. Importantly, there is increasing fractional contribution of stratiform rain as a function of precipitation intensity, with the most extreme but rare events occurring preferentially over land more than ocean, more so under 4xCO 2 than P4K. Extreme precipitation is facilitated by increased precipitation efficiency, reflecting accelerated rates of recycling of precipitation-cloud water (both liquid and ice phases) in regions with colder anvil cloud tops. Changes in vertical profiles of clouds, condensation heating and vertical motions indicate increasing precipitation-cloud-circulation organization from control, P4K to 4xCO 2 . Results suggest that large-scale ocean warming, i.e., P4K, is the primary cause contributing to organization structure resembling the well-known Mesoscale Convective System (MCS) for increased extreme precipitation on shorter (hourly to daily) time scales. Additional 4xCO 2 atmospheric radiative heating, and dynamically consistent anomalous SST further amplifies the MCS organization under P4K. Analyses of the surface moist static energy distribution show that increase in surface moisture (temperature) under P4K and 4xCO 2 is the key driver leading to enhanced convective instability over tropical ocean (land). However, the fast and large increase in land surface temperature and lack of available local moisture result in strong reduction in land surface relative humidity, reflecting severe drying and enhanced convective inhibition (CIN). It is argued that very extreme and rare “record-breaking” precipitation events found over land under P4K, more so under 4xCO 2 , are likely due to the delayed onset of deep convection, i.e., the longer the suppression of deep convection by CIN, the more severe the extreme precipitation when eventually occur, due to the release of large amount of stored surplus convective available potential energy in the lower troposphere during prolonged CIN.

climate-scale extreme tropical precipitation↗

Emergent disorder and mechanical memory in periodic metamaterials

Ordered mechanical systems typically have one or only a few stable rest configurations, and hence are not considered useful for encoding memory. Multistable and history-dependent responses usually emerge from quenched disorder, for example in amorphous solids or crumpled sheets. In contrast, due to geometric frustration, periodic magnetic systems can create their own disorder and espouse an extensive manifold of quasi-degenerate configurations. Inspired by the topological structure of frustrated artificial spin ices, we introduce an approach to design ordered, periodic mechanical metamaterials that exhibit an extensive set of spatially disordered states. While our design exploits the correspondence between frustration in magnetism and incompatibility in meta-mechanics, our mechanical systems encompass continuous degrees of freedom, and thus generalize their magnetic counterparts. We show how such systems exhibit non-Abelian and history-dependent responses, as their state can depend on the order in which external manipulations were applied. We demonstrate how this richness of the dynamics enables to recognize, from a static measurement of the final state, the sequence of operations that an extended system underwent. Thus, multistability and potential to perform computation emerge from geometric frustration in ordered mechanical lattices that create their own disorder.

36 MATERIALS SCIENCE↗

Spin-phonon resonances in nearly polar metals with spin-orbit coupling

In metals in the vicinity of a polar transition, interactions between electrons and soft phonon modes remain to be determined. Here we explore the consequences of spin-orbit assisted electron-phonon coupling on the collective modes of such nearly polar metals in the presence of magnetic field. We find that the soft polar phonon hybridizes with spin-flip electronic excitations of the Zeeman-split bands leading to an anticrossing. The associated energy splitting allows for an unambiguous determination of the strength of the spin-orbit mediated coupling to soft modes in polar metals by spectroscopic experiments. Here, the approach to the polar transition is reflected by the softening of the effective g factor of the hybridized spin-flip mode. Analyzing the static limit, we find that the polar order parameter can be oriented by magnetic field. This provides possibilities for alternative switching protocols in polar metallic materials. We demonstrate that the effects we predict can be observed with current experimental techniques and discuss promising material candidates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗