Search NASA⌕ Search

SEARCH · Search NASA

Results for “sharp features”

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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Meshfree Multiphysics Damage Modeling of Li-ion Battery Materials

Through repeated charging and discharging cycles, the electrodes of a Li-ion battery experience significant swelling and contraction due to the movement of lithium, also known as intercalation. This research focuses specifically on the chemo-mechanical cracking in the cathode. Because cathode particles are comprised of many randomly-oriented grains, which have highly anisotropic material properties, the expansion and contraction is very non-uniform. As a result, stress concentrations tend to form between grains, which necessitates the modeling of crack propagation largely along grain boundaries and material interfaces. Chemo-mechanical damage models are generally simulated by one of two methods: the cohesive zone model (CZM) and the continuous damage model (CDM). The CZM is more accurate at capturing the sharp discontinuities of a crack but is very computationally expensive and intractable for large-scale models as a result. Conversely, the CDM is easily computed but not well-suited to easily allow for discontinuous field variables, which are inherent across a crack. This study aims to improve the CDM's ability to capture discontinuous cracks. Current versions of the CDM use the finite element method (FEM), which is one of the most widely used approaches for spatial discretization. This research investigates the use of the Reproducing Kernel Particle Method (RKPM), a meshfree method, for spatial discretization and aims to achieve a coupled chemo-mechanical crack propagation model that enhances accuracy while maintaining high computational efficiency. This model features a fully coupled, iterative electrochemistry solution, which informs the meshfree damage model of impending crack formation. To gain a better understanding of how the meshfree model compares to the current FEM model in capturing cathode crack propagation, further investigation is needed.

damage modeling↗
NASA NTRS1994

The pursuit of heavy elements in the HgMn-type star Chi Lupi: Observations with the GHRS in the COSTAR era

Observations of the ultra-sharp-lined HgMn star Chi Lupi made with the Goddard High Resolution Spectrograph (GHRS) after the Hubble Space Telescope (HST) First Servicing Mission display the effect of the Corrective Optics Space Telescope Axial Replacement instrument (COSTAR) upon the spectral resolution of several observing modes. The resolution is restored to levels expected in the absence of the telescope spherical aberration for all observations made through the GHRS Large Science Aperture (LSA). The Small Science Aperture (SSA) spectra are nearly identical in resolution to the pre-COSTAR values while benefiting from higher throughput. The line spread function for the LSA relative to the SSA shows little wavelength dependence and reflects a Gaussian profile approximately 20%-30% broader than for SSA spectra. Absorption features containing components of As II and Bi II represent upper limit enhancements of 2.9 and 2.1 dex for As II and Bi II, respectively, relative to meteoritic abundance determinations.

Wahlgren, Glenn M.↗
NASA NTRS2003

Surface Penetrating Radar Simulations for Jupiter's Icy Moons

The icy moons of Jupiter (Europa, Callisto, and Ganymede) are of similar overall composition but show different surface features as a result of different sub-surface processes. Furthermore, each of these moons could have a liquid ocean of water buried underneath the icy crust, but their depth can only be speculated. For Europa, estimates put the thickness of the ice shell anywhere between 2-30 km, with'a few models predicting up to 100 km. Much of the uncertainties are due to the largely unknown temperature gradients and levels of water impurities across different surface layers. One of the most important geological processes is the possible transportation of heat by ice convection. If the ice is convecting, then an upper limit of about 20 km is set for the depth of the ocean underneath. Convection leads to a sharp increase in temperature followed by a thick region of nearly constant temperature. If ice is not convecting, then an exponentially increasing temperature profile is expected. The crust is thought to be a mixture of ice and rock, and although the exact percentage of rock is not known, it is expected to be low. Additionally, the ice crust could contain salt, similar to sea ice on Earth. The exact amount of salt and how that amount changes with depth is also unknown. In preparation for the Jupiter Icy Moons Orbiter (JIMO) mission, we performed simulations for a surface-penetrating radar investigating signatures for different possible surface and sub-surface structures of these moons in order to estimate the applicability of using radar with a frequency range between 1 and 50 MHz. This includes simulations of power requirements, attenuation losses, layer resolutions for scenarios with and without the presence of a liquid ocean underneath the ice, cases of convecting and non-convecting ice, different impurities within the ice, and different surface roughnesses.

Markus, Thorsten↗
DOE OSTI2016

Explaining dark matter and B decay anomalies with an L μ - L τ model

We present a dark sector model based on gauging the L μ - L τ symmetry that addresses anomalies in b→ sμ + μ - decays and that features a particle dark matter candidate. The dark matter particle candidate is a vector-like Dirac fermion coupled to the Z' gauge boson of the L μ - L τ symmetry. We compute the dark matter thermal relic density, its pair-annihilation cross section, and the loop-suppressed dark matter-nucleon scattering cross section, and compare our predictions with current and future experimental results. We demonstrate that after taking into account bounds from Bs meson oscillations, dark matter direct detection, and the CMB, the model is highly predictive: B physics anomalies and a viable particle dark matter candidate, with a mass of ~ (5 - 23) GeV, can be accommodated only in a tightly-constrained region of parameter space, with sharp predictions for future experimental tests. The viable region of parameter space expands if the dark matter is allowed to have L μ - L τ charges that are smaller than those of the SM leptons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Housedon-Hill - A ChemCam/RMI mega mosaic to investigate distant features

The ChemCam Remote Microscopic Imager (RMI) onboard Curiosity was originally designed to document the tiny areas analyzed by ChemCam’s laser-induced breakdown spectroscopy (LIBS) technique on rocks at few meters distance around the rover. The RMI produces 1024 x 1024 pixel black and white images directly from ChemCam’s telescope focal plane. Early in the mission, it was recognized that, thanks to its powerful optics, RMI could also play a role as a long-distance reconnaissance tool, complementing other cameras on the remote sensing mast, and taking advantage of its very long 700 mm focal length. Imaging areas several kilometers from the rover provides pictures that are very complementary to orbital observations and gives a more human-like, ground-based perspective. Between sols 2878 and 2921, Curiosity stayed parked at the same place to perform various rock sampling analyses. This opportunity was used to target very distant areas of interest, daily building an RMI mosaic of 216 overlapping images covering an area ranging from the bottom layers of Mount Sharp to the edge of Vera Rubin Ridge. This product is so far the largest RMI mosaic acquired during the entire mission.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Quasiconical flowfield structure of the three-dimensional single fin interaction

A series of conical and three-dimensional computations have been performed for the swept oblique shock wave/turbulent boundary-layer interaction generated by a 20-deg sharp fin at Mach 4 and freestream Reynolds number of 2.18 x 10 exp 5 based on the incoming boundary-layer thickness. The Reynolds-averaged compressible Navier-Stokes equations are employed with turbulence incorporated using the Baldwin-Lomax and Jones-Launder models. The computed results are basically similar for both turbulence models and display general agreement with experimental data for surface pressure and surface flow direction, although underestimating the size of the primary vortex. The computed three-dimensional flowfield displays quasiconical behavior of the surface pressure, surface flow direction, and flowfield contours of static pressure, density, and Mach number over the extent of the computational domain except for an inception region near the fin leading edge. Certain features of the flowfield model are not observed in the computations, namely, a 'normal' shock near the attachment line, transonic shocklets in the expansion region, and secondary separation. The absence of these features in the computation is believed to be indirectly attributable to limitations in the turbulence models.

Knight, Doyle D.↗
NASA NTRS2006

Postshock Annealing and Postannealing Shock in Equilibrated Ordinary Chondrites: Implications for the Thermal and Shock Histories of Chondritic Asteroids

In addition to shock effects in olivine, plagioclase, orthopyroxene and Ca-pyroxene, petrographic shock indicators in equilibrated ordinary chondrites (OC) include chromite veinlets, chromite-plagioclase assemblages, polycrystalline troilite, metallic Cu, irregularly shaped troilite grains within metallic Fe-Ni, rapidly solidified metal-sulfide intergrowths, martensite and various types of plessite, metal-sulfide veins, large metal and/or sulfide nodules, silicate melt veins, silicate darkening, low-Ca clinopyroxene, silicate melt pockets, and large regions of silicate melt. The presence of some of these indicators in every petrologic type-4 to -6 ordinary chondrite (OC) demonstrates that collisional events caused all equilibrated OC to reach shock stages S3-S6. Those type-4 to -6 OC that are classified as shock-stage S1 (on the basis of sharp optical extinction in olivine) underwent postshock annealing due to burial beneath materials heated by the impact event. Those type-4 to -6 OC that are classified S2 (on the basis of undulose extinction and lack of planar fractures in olivine) were shocked to stage S3-S6, annealed to stage S1 and then shocked again to stage S2. Some OC were probably shocked to stage 253 after annealing. It seems likely that many OC experienced multiple episodes of shock and annealing. Because 40Ar-39Ar chronological data indicate that MIL 99301 (LL6, Sl) was annealed approximately 4.26 Ga ago, presumably as a consequence of a major impact, it seems reasonable to suggest that other equilibrated S1 and S2 OC (which contain relict shock features) were also annealed by impacts. Because some type-6 S1 OC (e.g., Guarena, Kernouve, Portales Valley, all of which contain relict shock features) were annealed 4.44-4.45 Ga ago (during a period when impacts were prevalent and most OC were thermally metamorphosed), it follows that impact-induced annealing could have contributed significantly to OC thermal metamorphism.

Rubin, Alan E.↗
NASA NTRS2011

Hurricane Ike Deposits on the Bolivar Peninsula, Galveston Bay, Texas

In September 2008, Hurricane Ike made landfall on Galveston Bay, close to the NASA Johnson Space Center (JSC). The storm flooded much of the area with a storm surge ranging from 11 -20 feet. The Bolivar peninsula, the southeastern coast of Galveston Bay, experienced the brunt of the surge. Several agencies collected excellent imagery baselines before the storm and complementary data a few days afterward that helped define the impacts of the storm. In April of 2011, a team of scientists and astronauts from JSC conducted field mapping exercises along the Bolivar Peninsula, the section of the Galveston Bay coast most impacted by the storm. Astronauts routinely observe and document coastal changes from orbit aboard the International Space Station. As part of their basic Earth Science training, scientists at the Johnson Space Center take astronauts out for field mapping exercises so that they can better recognize and understand features and processes that they will later observe from the International Space Station. Using pre -storm baseline images of the Bolivar Peninsula near Rollover Pass and Gilchrist (NOAA/Google Earth Imagery and USGS aerial imagery and lidar data), the astronauts mapped current coastline positions at defined locations, and related their findings to specific coastal characteristics, including channel, jetties, and other developments. In addition to mapping, we dug trenches along both the Gulf of Mexico coast as well as the Galveston Bay coast of the Bolivar peninsula to determine the depth of the scouring from the storm on the Gulf side, and the amount of deposition of the storm surge deposits on the Bay side of the peninsula. The storm signature was easy to identify by sharp sediment transitions and, in the case of storm deposits, a layer of storm debris (roof shingles, PVC pipes, etc) and black, organic rich layers containing buried sea grasses in areas that were marshes before the storm. The amount of deposition was generally about 20 -25 cm; the local areas experiencing obvious deposition are readily obvious in post -Ike imagery of the region. We used a March 2010 aerial photograph from the NOAA -Google Earth collection because construction and vegetation recovery was minimal. Based on the before and after aerial imagery and the trenching data collected over two days, we can begin to characterize the material transported and deposited by Hurricane Ike along one stretch of the Bolivar peninsula. We summarize the results from our mapping and trenching data. The basic data collected 2.5 years after the storm are ephemeral as the storm deposits become reworked and overprinted by coastal processes, vegetation regrowth and reconstruction.

Evans, Cynthia A.↗
DOE OSTI2023

Quantum criticality and topology in non-equilibrium systems

A key goal of condensed matter physics research is to identify new phases of matter, and to understand the universal features of the phase transitions between them. In the past decade, physicists have uncovered a wealth of new phases with interesting surface properties, exemplified by the theoretical prediction and subsequent experimental discovery of topological insulators and superconductors. Traditional condensed matter systems are usually in a thermal equilibrium state and typically at very low temperature. Very recently, experimental advances have sparked interest in the non-equilibrium setting. Non-equilibrium systems can host new phases and phenomena with no equilibrium counterpart, and could also enable robust ways to build quantum memory devices to store and manipulate quantum information in a coherent manner. These phases and phenomena are inherently “dynamical”: they are described not by changes in the arrangement or structure of the constituent particles, but instead marked by sharp distinctions in how the particles move and exchange energy or quantum information. The discovery of robust non-equilibrium phases raises many fundamental questions: Can we develop a systematic theory of states of matter and of dynamical transitions between such states? How can such states be realized and probed experimentally? The main goal of this project was to explore the emergence of topological phases and quantum criticality (two cornerstones of modern condensed matter physics in equilibrium) in such non-equilibrium quantum systems. Specific goals included (1) using tensor networks to efficiently represent non-equilibrium states of matter and their phase transitions; (2) studying and designing new probes for periodically driven systems; and (3) developing analytic and numerical tools to analyze non-equilibrium topological phase transitions. Advances in these directions were achieved using novel techniques appropriate to study the non-equilibrium dynamics in many-body quantum systems combining strong interactions and randomness. Taken together, these results provide a new conceptual framework for understanding the emergence of quantum critical and topological properties in quantum systems far from thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dynamic fingerprint of fractionalized excitations in single-crystalline Cu3Zn(OH)6FBr

Abstract Beyond the absence of long-range magnetic orders, the most prominent feature of the elusive quantum spin liquid (QSL) state is the existence of fractionalized spin excitations, i.e., spinons. When the system orders, the spin-wave excitation appears as the bound state of the spinon-antispinon pair. Although scarcely reported, a direct comparison between similar compounds illustrates the evolution from spinon to magnon. Here, we perform the Raman scattering on single crystals of two quantum kagome antiferromagnets, of which one is the kagome QSL candidate Cu 3 Zn(OH) 6 FBr, and another is an antiferromagnetically ordered compound EuCu 3 (OH) 6 Cl 3 . In Cu 3 Zn(OH) 6 FBr, we identify a unique one spinon-antispinon pair component in the E 2g magnetic Raman continuum, providing strong evidence for deconfined spinon excitations. In contrast, a sharp magnon peak emerges from the one-pair spinon continuum in the E g magnetic Raman response once EuCu 3 (OH) 6 Cl 3 undergoes the antiferromagnetic order transition. From the comparative Raman studies, we can regard the magnon mode as the spinon-antispinon bound state, and the spinon confinement drives the magnetic ordering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

Measurement of heat and moisture fluxes at the top of the rain forest during ABLE

Observations are presented of turbulent heat, moisture, and momentum transport made at two levels, approximately 5 and 10 m above the Amazon rain forest canopy. Data acquired at 10 Hz included variances and some mixed third moments of vertical velocity, temperature, and humidity. Two features of the data appear to question the displacement height hypothesis: (1) The characteristic dissipation length scale in the near-canopy layer varied between 20 m in stable conditions to approximately 150 m during afternoon convective conditions, generally larger scales than would be expected; and (2) No appreciable difference in dissipation scales was seen at the two observed levels. Observed peaks in vertical velocity-temperature cospectra lead to similar length scale estimates for dominant eddies. Heat budgets on selected days show that frequent periods with negative heat flux concurrent with continuing positive moisture flux occur in early afternoon, and this is believed to indicate the patchy nature of canopy-atmosphere coupling. Vertical velocity skewness was observed to be negative on three successive days and exhibited a sharp positive gradient.

Fitzjarrald, David R.↗
NASA NTRS2000

Spring and Summer Changes at the South Pole as Seen by the Mars Orbiter Camera

The Mars Orbiter Camera (MOC) on the Mars Global Surveyor (MGS) spacecraft has been able to follow individual features as the CO2 frost disappears and exposes the material underneath. Because the orbit of MGS is inclined at an angle of 93 degrees relative to the equator, the spacecraft gets especially good coverage of the ring at 87 degrees latitude. The following is a list of phenomena that have been seen during the spring and summer at the South Pole: (1) Circular depressions that are approximately ten meters deep and hundreds of meters in diameter. They are found only within the residual polar cap, the part that survives the summer. The high areas between the depressions are flat-topped mesas whose sides are concave circular arcs. In some places the depressions form patterns that exhibit north-south symmetry, suggesting some control by sunlight; (2) Dark layers that are exposed on the walls of the mesas. Each layer is at most a few meters thick. The dark layers might accumulate during climatic episodes of high atmospheric dust content, or they might accumulate during the annual cycling of dusty CO2; (3) Albedo differences that develop during the summer within the residual cap. These include subtle darkening of the floors of the depressions relative to the mesas and occasional major darkening of the floors, especially near the edge of the cap. The floors and mesas form a distinct stratum, suggesting they represent a distinct compositional boundary. For instance the floors may be water and the mesas may be CO2; (4) Small dark features that appear in spring on the seasonal frost outside the residual cap. Some of the features have parallel tails that are clearly shaped by the wind. Others are more symmetric, like dark snowflakes, with multiple branching arms. After the CO2 frost has disappeared the arms are seen as troughs and the centers as topographic lows; (5) Polygons whose sides are dark troughs. Those that are outside the residual cap seem to disappear when the frost disappears. The polygons and the dark snowflakelike structures may be related, and suggest that CO2 frost may form cohesive slabs; (6) Irregular depressions outside the residual cap. They look like degraded versions of the circular depressions inside the residual cap, and may be a remnant of the cap's changing location; and (7) Areas of burial and exhumation of circular depressions. Thomas et al. give an example with a sharp boundary: On one side the depressions are buried and on the other side they are exposed. In other cases there are rounded troughs up to one kilometer wide, which are dark in summer and appear to have eroded down below the floor of the circular depressions.

Ingersoll, A. P.↗
DOE OSTI2023

Asymptotic vacuum solution at tokamak X-point tip

In the H-mode regime of diverted tokamaks, the presence of strong pressure gradients in the pedestal gives rise to a sizable bootstrap current, together with the Ohmic and Pfirsch–Schlueter currents, close to the separatrix. For such equilibria, the presence of finite current density close to the separatrix requires the reexamination of equilibrium properties. It is almost universally assumed that the two branches of the separatrix (the stable and unstable manifolds) are straight as they cross at the X-point. However, the opposite angles of the plasma-filled segment and vacuum one cannot be equal if the current density does not vanish at the separatrix on the plasma side. We solve this difficulty by chipping off a thin layer of plasma edge so that the sharp corner of the plasma-filled segment becomes a hyperbola. Using the conformal transformation, we found that in the assumption of a hyperbolic boundary, the X point moves beyond the plasma boundary to fall in the vacuum region. An acute angle of the plasma-filled segment leads to an obtuse opposite angle of vacuum segment and vice versa. In the case of an acute angle of the plasma-filled segment, the new X point shifts inside the X point formed by the asymptotes of a hyperbolic boundary; in the case of an obtuse angle of the plasma-filled segment, the new X point shifts outside the X point formed by the asymptotes of a hyperbolic plasma boundary. Furthermore, the results are important for understanding the X point features, which affect the tokamak edge stability and transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Don't cross the streams: caustics from fuzzy dark matter

Here we study how tidal streams from globular clusters may be used to constrain the mass of ultra-light dark matter particles, called `fuzzy' dark matter (FDM). A general feature of FDM models is the presence of ubiquitous density fluctuations in bound, virialized dark matter structures, on the scale of the de Broglie wavelength, arising from wave interference in the evolving dark matter distribution. These time-varying fluctuations can disturb the motions of stars, leading to potentially observable signatures in cold thin tidal streams in our own Galaxy. The study of this effect has been hindered by the difficulty in simulating the FDM wavefunction in Milky Way-sized systems. We present a simple method to evolve realistic wavefunctions in nearly static potentials, that should provide an accurate estimate of this granulation effect. We quantify the impact of FDM perturbations on tidal streams, and show that initially, while stream perturbations are small in amplitude, their power spectra exhibit a sharp cutoff corresponding to the de Broglie wavelength of the FDM potential fluctuations. Eventually, when stream perturbations become nonlinear, fold caustics generically arise that lead to density fluctuations with universal behavior. This erases the signature of the de Broglie wavelength in the stream density power spectrum, but we show that it will still be possible to determine the FDM mass in this regime, by considering the fluctuations in quantities like angular momenta or actions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A Simplified Approach Based on Cellular Automata for Describing Direct Reduced Iron Production in Different Reducing Conditions

A quick computation approach based on cellular automata is developed and implemented to describe the reduction of iron ore pellets by a mixture of reducing agents featured by different H 2 /CO ratios. The evolution of oxygen concentration inside the pellet is followed from the beginning to the end of contact between reducing agent and pellet. The variation of thermal state of pellets and gas mixture is computed based on their initial temperature, considering the heat involved and the convective heat exchange between pellet and gas mixture. The use of cellular automata and finite‐difference method to solve the diffusion equation point out the absence of any diffusion coefficient value, allowing to make the model fit the experimental trial, because the problem is that it is not ruled just by diffusion but also by the concentration variation of reducing agent inside the pellet due to porosity increasing during reduction. The updating of the reducing agents concentration implies a sharp decrease of oxygen concentration that the cellular automata model considers. The developed model is able to provide the in‐line control of reduction process and could be used to adjust the chemical concentration and temperature of injected reducing agents.

Metallurgy & Metallurgical Engineering↗
DOE OSTI2021

Expansion of Machine-Learning Method for Classifying Neutron Resonances

The understanding of astrophysics processes and the performance of nuclear reactors and other nuclear systems depend on a precise description of the neutron interaction cross sections for materials and nuclei present in these environments. At low neutron energies, these cross sections exhibit resonance structure represented by sharp enhancements when the neutron energy is sufficiently close to excited levels in a compound nucleus. Such resonances can be characterized by their quantum numbers relative to angular momenta, which are often deduced in an ad hoc and irreproducible manner from the shape of the cross sections. The correct assignment of the quantum numbers of neutron resonances is therefore of paramount importance. To address this we have developed a machine-learning method to automate the identification and correction of these spin assignments. The algorithm is trained from simulated data, generated from statistical properties of resonance data for a given nucleus, to mimic the errors found in real data. In this project we describe five independent approaches to further develop and expand the applicability of the machine-learning spin classifier: i) Feature impact; ii) Integration with the Atlas; iii) Training optimization; iv) Spacings systematics; and v) Validation with polarized data. The premises, methods, results, and future perspectives are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Observed and Bin Model Simulated Evolution of Drop Size Distributions in High-Based Cumulus Congestus Over the United Arab Emirates

This study examines microphysical processes in developing high-based cumulus congestus over the United Arab Emirates using aircraft observations and a large-eddy-simulation model with bin microphysics. A notable feature of this case is the lack of mm-sized drops despite having a liquid cloud layer >3.5 km deep, contrasting with copious large drops observed in maritime tropical cumulus congestus having a similar vertical extent. Modeled drop size distributions are similar to observations at various temperatures between 9.5 and –12°C, including the lack of mm-sized drops. Cloud dilution leads to low-to-moderate liquid water contents (~0.5–1.5 g m –3 ) in most of the cloud core, several times smaller than adiabatic values. Dilution is enhanced in the inflowing branch of the toroidal circulations associated with individual cloud thermals, which are favored regions for secondary droplet activation (activation above cloud base). Secondary activation in general contributes substantially to the droplet population. Turning it off leads to a sharp decrease in droplet concentration and increase in mean size aloft, but does little to increase rain drop production. Warm rain generation (or lack thereof) in this case is therefore determined more by the sub-cloud aerosol and the cloud base droplet size distribution (DSD) than DSD evolution aloft from secondary droplet activation. Decreasing the aerosol concentration by a factor of 10 greatly increases production of large drops via collision-coalescence. Thus, despite its high base (low temperatures) and substantial dilution, the simulated cloud is thermodynamically and dynamically capable of rapidly producing copious mm-sized drops from collision-coalescence under pristine aerosol conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Anharmonic phonons, thermal expansion, and nuclear quantum effects in Zn

The anharmonic behavior of phonons and thermal expansion of hexagonal zinc were studied from 15 to 690 K by inelastic neutron scattering (INS) and ab initio simulations. Phonon spectra were measured for Q-points covering the full Brillouin zone, giving the phonon density of states (DOS) and dispersions along high-symmetry directions. The dispersions were sharp at 15 K, but diffuse intensity was observed at energies above them. The dispersions broadened with temperature T and the diffuse intensity became stronger. This diffuse intensity appeared in all INS measurements and simulations, except for classical molecular dynamics at 15 K. The temperature-dependent effective potential (TDEP) method, which included the nuclear quantum effect from zero-point vibrational dynamics, was used to calculate the free energy and thermal expansion. For T < 100 K nuclear quantum effects were important for obtaining the correct negative thermal expansion, and path integral molecular dynamics (PIMD) was particularly effective for obtaining the negative thermal expansion in the basal plane. A Heisenberg-Langevin model for interacting phonons coupled to a thermal bath was able to reproduce the shape and intensity of the diffuse spectral features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗