Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Bulk behavior”

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 487 records · Page 27

Crystallization of Bottlebrush Statistical Copolymers of Polystyrene and Poly(ethylene oxide)

Here, bottlebrush statistical copolymers (BSCPs) with poly(ethylene oxide) (PEO) and polystyrene (PS) side chains grafted to a polynorbornene (PNB) backbone were synthesized by ring-opening metathesis polymerization (ROMP). The impact of the glassy PS side chains on the crystallization of the PEO side chains as a function of the backbone length, grafting densities, and fraction of the PS and PEO side chains is described. The bottlebrush architecture, where the side chains are anchored to the backbone, inherently constrains the mobility of PEO. Compared with the bulk crystallization temperature of PEO, the higher glass transition temperature of PS places further constraints on PEO crystallization. The limited mobility of PEO leads to cold crystallization behavior during heating. Reduced grafting densities, in turn, reduce side-chain crowding, leading to less extended pendant structures. The degree of crystallinity of PEO was found to decrease at lower grafting densities to a point where crystallization was not observed. The average distance between bottlebrush backbones increased linearly with the backbone length, suggesting that the backbone forms a distinct mesodomain. For BSCPs with asymmetric volume fractions of PS and PEO side chains, the degree of crystallinity of PEO increases with a change from cold crystallization to normal nucleation and growth during cooling, as a result of reduced constraints on PEO mobility by the glassy PS side chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Intrinsic and extrinsic conduction contributions at nominally neutral domain walls in hexagonal manganites

Conductive and electrostatic atomic force microscopy (cAFM and EFM) are used to investigate the electric conduction at nominally neutral domain walls in hexagonal manganites. The EFM measurements reveal a propensity of mobile charge carriers to accumulate at the nominally neutral domain walls in ErMnO3, which is corroborated by cAFM scans showing locally enhanced direct current conductance. Our findings are explained based on the established segregation enthalpy profiles for oxygen vacancies and interstitials, providing a microscopic model for previous, seemingly disconnected observations ranging from insulating to conducting behavior. In addition, we observe variations in conductance between different nominally neutral walls that we attribute to deviations from the ideal charge-neutral structure within the bulk, leading to a superposition of extrinsic and intrinsic contributions. Our study clarifies the complex transport properties at nominally neutral domain walls in hexagonal manganites and establishes the possibility to tune their electronic response based on oxidation conditions, opening the door for domain-wall-based sensor technology.

Schultheiß, J. (ORCID:0000000173891295)↗

Superfluid density in overdoped cuprates: Thin films versus bulk samples

Recent study of overdoped La 2–x Sr x CuO 4 cuprate superconductor thin films by Božovic et al. has revealed several unexpected findings, most notably the violation of the BCS description which was believed to adequately describe overdoped cuprates. In particular, it was found that the superfluid density in La 2–x Sr x CuO 4 films decreases on the overdoped side as a linear function of critical temperature T c , which was taken as evidence for the violation of Homes' law. Here we show explicitly that the law is indeed violated, and as the main reason for violation we find that the superfluid density in Božovic's films is suppressed more strongly than in bulk samples. Based on the existing literature data, we show that the superfluid density in bulk cuprate samples does not decrease with doping, but instead tends to saturate on the overdoped side. The result is also supported by our recent measurement of a heavily overdoped bulk La 2–x Sr x CuO 4 sample. Moreover, this saturation of superfluid density might not be limited to cuprates, as we find evidence for similar behavior in two pnictide superconductor families. We argue that quantum phase fluctuations play an important role in suppressing the superfluid density in thin films.

2-dimensional systems↗

Vortex phase diagram of the kagome superconductor CsV 3 ⁢Sb 5

The screening response of the kagome superconductor CsV 3 ⁢Sb 5 was obtained from high-resolution ac mutual inductance measurements. At zero applied magnetic field and low temperatures, we observe no evidence for gapless quasiparticles, while near T c we find evidence for enhanced fluctuations. A rich vortex state appears above H c⁢1 ≈30 Oe, exhibiting successive emergence of vortex phases. For a fixed magnetic field, lowering the temperature below T c⁡ (H) leads to a wide range of vortex liquid state in a landscape of weak pinning potential, which gives rise to an irreversibility line. Further lowering the temperature, we identify the vortex melting line followed by the peak effect manifested in enhanced vortex pinning strength and critical current. Finally, we suggest that such an unusual behavior, where the peak effect region is fully contained within the vortex lattice state below the irreversibility line, is a consequence of the strong anisotropy and weak bulk pinning in CsV 3 ⁢Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Numerical Analysis of Time Resolved Photoluminescence for Alumina/Cd(Se,Te) Double Heterostructures

Al2O3 has demonstrated excellent Cd(Se,Te) surface passivation. In this work, recombination mechanisms were investigated by comparing simulations of time resolved photoluminescence (TRPL) to PL decay data (320 ns effective lifetime) for Al2O3 /Cd(Se,Te)/Al2O3 double heterostructures. Models were employed to investigate the effects of bulk and surface recombination, electric fields, mobility, and doping by simulating intensity-dependent single- (1PE) and two-photon excitation (2PE) TRPL. 2PE simulations replicate decay behavior while 1PE simulations require attention to charge redistribution. Various coupled mechanisms cannot be distinguished from PL decay data alone. Complementary measurements are required to constrain the model parameters and isolate mechanisms.

CdTe↗

Characterization of ceramic fuel powder packing fractions to support INFLUX

Triply periodic minimal surface (TPMS)-based structures show marked potential in novel nuclear reactor fuel designs, as their high surface area-to-volume ratio increases the efficiency of heat transfer out of the fuel, enabling safer, more innovative reactor designs. This milestone report addresses the role of dUO 2 powder processing route on the fill behavior of TPMS-based cladding shells to understand and advance the feasibility of manufacturing TPMS-based nuclear fuel forms. dUO 2 powder was processed through either a dry granulation route, varying consolidation pressure, or through milling, varying milling time, milling method and milled size distribution. The lowest tapped bulk densities (TBD), but best powder flowabilities, were obtained when testing unprocessed dUO 2 powder which was prone to self-agglomeration and formed low-density spheroids. The highest TBD and lowest flowabilities were obtained when using powder produced by hammer-milling dUO 2 powder to pass through a 200-mesh sieve, which led to particles with angular morphologies. Powder produced by dry granulation exhibited TBD that varied according to the consolidation pressure used to form the initial pellets and exhibited improved flowabilities when compared to hammer-milled material. Because of the large span of granule sizes formed as well as the irregular shape associated with the granules, a packing fraction of 0.69 was achieved, exceeding the analytical solution for random close packing of mono-sized spheres. TPMS polymer shells were loaded with unprocessed, granulated, and hammer-milled dUO 2 powders, and their qualitative packing behaviors were analyzed using x-ray computed tomography (xCT). TBDs calculated after loading TPMS polymer shells were 10-20% lower when compared to tapped bulk density measurements taken in a glass graduated cylinder, indicating a non-trivial impact on the tapped bulk density of either the TPMS channel size, TPMS channel surface material, powder cohesiveness, or a combination of the two parameters. A metallic zircaloy-4 TPMS shell will be loaded with hammer-milled dUO 2 powder upon receipt of the shell from Oak Ridge National Laboratory (ORNL) and shipped to Idaho National Labs (INL) for subsequent hot isostatic pressing (HIP) densification experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Unexpected Hydroxide Ion Structure and Properties at Low Hydration

Understanding the behavior of hydroxide ions in aqueous and non-aqueous media is fundamental to many chemical, biological, and electrochemical processes. Research has primarily focused on a single fully solvated hydroxide ion, either as an isolated cluster or in bulk. This work presents the first computational study to consider hydroxide under low hydration levels in detail, where the anion may not be fully solvated. Under such conditions, we find that the anions are predominantly present as unique water-bridged hydroxide pair complexes, distinct from previously reported structures under fully hydrated conditions. Although similar hydroxide pair structures were previously reported, we analyze these structures for the first time in the disordered liquid state where they are found to be unusually stable in the presence of bulky quaternary ammonium cations. Our findings help explain the unusual diffusion behavior as well as the higher reactivity of hydroxide anions observed under low hydration conditions.

computational studies↗

A Theory for the Balance between Warm Rain and Ice Crystal Processes of Precipitation in Mixed-Phase Clouds

Abstract Mixed-phase clouds contain both supercooled cloud liquid and ice crystals. In principle, precipitation may be initiated either by the liquid phase or by the ice phase. Ice crystals may grow by vapor diffusion to become snow (“ice crystal process”), forming “cold” precipitation. Equally, cloud droplets, when large enough, coalesce to form “warm” precipitation by the “warm rain process.” Warm rain could be supercooled and freeze as “warm” graupel. In the present paper, a new simplified theoretical analysis is provided to examine the microphysical system consisting of three species of hydrometeor, namely, cloud liquid, “cold ice” (crystals, snow), and “warm rain” (frozen or supercooled). This is obtained by nondimensionalizing and simplifying the evolution equations for the mass of each species. Analytical formulas are given for equilibria. Feedback analysis shows that the sign of the feedback is linked to the abundance of precipitation, with a neutral surface in the 3D phase space. The system’s precipitation amount explodes while in the initial unstable regime, crossing the neutral surface and approaching the equilibrium point that is a stable attractor. Positive and negative feedbacks are elucidated. In a standard case, the cold ice mass is about 1000 times larger than the warm rain mass. To illustrate the physical behavior of the theory, sensitivity tests are performed with respect to environmental conditions (e.g., aerosol, updraft speed) and microphysical parameters (e.g., riming and sedimentation rates for cold ice). Cold ice prevails, especially in fast ascent, due to its low bulk density, favoring slow sedimentation and a wide cross-sectional area for riming. Significance Statement The theory elucidates how the ice phase can prevail in the precipitation from any mixed-phase clouds with supercooled cloud liquid and crystals. The ice phase radically suppresses cloud liquid by riming when active and “wins” the competition against coalescence. This prevalence of ice is shown to arise from the low bulk density of snow. The cloud is viewed as a system of negative and positive feedbacks that prevail in realms of stability and instability in a 3D phase space.

Meteorology & Atmospheric Sciences↗

Negative linear compressibility in Se at ultra-high pressure above 120 GPa

A series of in situ synchrotron X-ray diffraction (XRD) measurements were carried out, combined with first-principles calculations, to study structural phase transitions of selenium at high pressures and room temperature. Several phase transitions were observed, among which an isostructural phase transition was found at around 120 GPa for the first time. Evolved from the rhombohedral (space group R$\bar{3}$m) structure (Se-V), the new phase (Se-V') exhibited an interesting increase of lattice parameter a at pressures from 120 to 148 GPa, known as negative linear compressibility (NLC). The discovery of NLC behavior observed in this work is mainly attributed to the accuracy and fine steps controlled by the membrane system for in situ XRD data collected with an exposure time of 0.5 s. After 140 GPa, a body-centered cubic (b.c.c.) structure Se-VI (space group Im$\bar{3}$m) was formed, which remains stable up to 210 GPa, the highest pressure achieved in this study. The bulk moduli of phases Se-V, Se-V' and Se-VI were estimated to be 83 ± 2, 321 ± 2 and 266 ± 7 GPa, respectively, according to the P–V curve fit by the third-order Birch–Murnaghan equation of state. The Se-V' phase shows a bulk modulus almost 4 times larger than that of the Se-V phase, which is mainly due to the effect of its NLC. NLC in a higher pressure range is always more significant in terms of fundamental mechanism and new materials discovery, yet it has barely been reported at pressures above 100 GPa. This will hopefully inspire future studies on potential NLC behaviors in other materials at ultra-high pressure.

36 MATERIALS SCIENCE↗

Revealing Robust Room Temperature Ferromagnetism in Gd‐Doped Few‐Layered MoS 2 Thin Films

2D MoS 2 holds great promise for spintronics, yet is limited by intrinsic diamagnetism. This study demonstrates inducing ferromagnetic behavior in MoS 2 films doped with 0.47% Gd, achieving an ultrahigh saturation magnetization of 454 emu/cm 3 in a few‐layered film over 11‐times higher than bulk films (40 nm). Raman spectroscopy, X‐ray photoelectron spectroscopy, X‐ray magnetic circular dichroism, and density functional theory (DFT) calculations reveal an interplay between Gd dopants and Mo, S vacancies (V 1Mo+2S ), leading to the formation of bound magnetic polarons (BMPs) that drive ferromagnetic ordering. H 2 S annealing and DFT calculations reveal that defect healing reduces the saturation magnetization by 83%. High sulfur migration barrier in few‐layered films helps preserve BMPs, thereby sustaining ferromagnetism, whereas lower migration barriers in bulk films lead to suppression. These findings highlight the synergy between Gd doping and defect engineering in achieving ultrahigh room‐temperature ferromagnetism, offering a scalable strategy for developing high‐performance 2D magnetic materials for spintronic applications.

36 MATERIALS SCIENCE↗

Magnetic and transport properties of Fe-doped Weyl semimetal Co 3 Sn 2 S 2

Ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 has recently attracted a lot of interest on account of its large non-saturating magnetoresistance and the high carrier mobility common to topological semimetals. Moreover, the material also provides a platform for studying the interplay between the intrinsic magnetism and topological band structures, which generates a significant anomalous Hall effect. Chemical doping is the usual approach to adjust materials’ properties, and it can lead to fascinating results. Here, we present the influence of Fe-doping on the magnetic and transport properties of polycrystalline Co 3 Sn 2 S 2 . The Fe-doping suppresses the sample’s magnetic order, increases the electrical resistivity, results in a skew-scattering contribution to the anomalous Hall effect and Fe impurities cause the Kondo effect. In addition, we report on the impact of Fe-doping on the magnetoresistance of Co 3 Sn 2 S 2 , where Fe-doping leads to a dramatic decline in magnetoresistance. Furthermore, the hysteresis behavior in the low magnetic field region, detected previously in nanoflake samples only, is observed in both pure and Fe-doped Co 3 Sn 2 S 2 bulk samples. Finally, our findings serve as a reference and source of inspiration for future chemical doping research on topological semimetals.

36 MATERIALS SCIENCE↗

Stability and magnetic behavior of exfoliable nanowire one-dimensional materials

Low-dimensional materials can display enhanced electronic, magnetic, and quantum properties. Here we use the topological scaling algorithm to identify all sufficiently metastable materials in the Materials Project database to identify bulk crystals with one-dimensional (1D) structural motifs: Five hundred fifty-one crystals that are within 50 meV atom –1 of the thermodynamic hull display 1D motifs, where 293 of these contain d-valence elements, which we focus on in this work. After exfoliating nanowires from 263 of these materials and calculating their thermodynamic stability using density functional theory, 103 nanowires meet per-atom and per-Ångström thermodynamic stability criteria. We illustrate for three nanowire systems that a variety of local minima can be present in these systems, demonstrating one case of a Peierls distortion. The wires display a broad diversity of electronic and magnetic properties of these nanowires, with 14 metals, 7 half-metals, and 82 semiconductors and insulators, and 41 nanowires displaying magnetic moments ranging from 0.1 to 5μ B per d-valence species when assuming ferromagnetic order. A subset of these chains are investigated for the impact of magnetic ordering, identifying 1D FeCl 3 to be most stable in an antiferromagnetic state. The electronic and magnetic properties of the identified 1D materials could enable applications in spintronic and quantum devices.

36 MATERIALS SCIENCE↗

Quantum critical behavior of the hyperkagome magnet Mn 3 CoSi

β -Mn-type family alloys Mn 3 T X ( T = Co , Rh, and Ir; X = Si and Ge) have a three-dimensional antiferromagnetic (AF) corner-shared triangular network, i.e., the hyperkagome lattice. The antiferromagnet Mn 3 RhSi shows magnetic short-range order over a wide temperature range of approximately 500 K above the Néel temperature T N of 190 K. In this family of compounds, as the lattice parameter decreases, the long-range magnetic ordering temperature decreases. Mn 3 CoSi has the smallest lattice parameter and the lowest T N in the family. The quantum critical point (QCP) from AF to the quantum paramagnetic state is expected near a cubic lattice parameter of 6.15 Å . Although the Néel temperature of Mn 3 CoSi is only 140 K, the emergence of the quantum critical behavior in Mn 3 CoSi is discussed. We study how the magnetic short-range order appears in Mn 3 CoSi by using neutron scattering, μ SR , and bulk characterization such as specific heat capacity. According to the results, the neutron scattering intensity of the magnetic short-range order in Mn 3 CoSi does not change much at low temperatures from that of Mn 3 RhSi , although the μ SR short-range order temperature of Mn 3 CoSi is largely suppressed to 240 K from that of Mn 3 RhSi . Correspondingly, the volume fraction of the magnetic short-range order regions, as shown by the initial asymmetry drop ratio of μ SR above T N , also becomes small. Instead, the electronic-specific heat coefficient γ of Mn 3 CoSi is the largest in this Mn 3 T Si system, possibly due to the low-energy spin fluctuation near the quantum critical point. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multiscale Modeling of Silicon Carbide Cladding for Nuclear Applications: Thermal Performance Modeling

The complex multiscale and anisotropic nature of silicon carbide (SiC) ceramic matrix composite (CMC) makes it difficult to accurately model its performance in nuclear applications. The existing models for nuclear grade composite SiC do not account for the microstructural features and how these features can affect the thermal and structural behavior of the cladding and its anisotropic properties. In addition to the microstructural features, the properties of individual constituents of the composites and fiber tow architecture determine the bulk properties. Models for determining the relationship between the individual constituents’ properties and the bulk properties of SiC composites for nuclear applications are absent, although empirical relationships exist in the literature. Here, a hierarchical multiscale modeling approach was presented to address this challenge. This modular approach addressed this difficulty by dividing the various aspects of the composite material into separate models at different length scales, with the evaluated property from the lower-length-scale model serving as an input to the higher-length-scale model. The multiscale model considered the properties of various individual constituents of the composite material (fiber, matrix, and interphase), the porosity in the matrix, the fiber volume fraction, the composite architecture, the tow thickness, etc. By considering inhomogeneous and anisotropic contributions intrinsically, our bottom-up multiscale modeling strategy is naturally physics-informed, bridging constitutive law from micromechanics to meso-mechanics and structural mechanics. The effects that these various physical attributes and thermo-physical properties have on the composite’s bulk thermal properties were easily evaluated and demonstrated through the various analyses presented herein. Since silicon carbide fiber-reinforced SiC CMCs are also promising thermal–structural materials with a broad range of high-end technology applications beyond nuclear applications, we envision that the multiscale modeling method we present here may prove helpful in future efforts to develop and construct reinforced CMCs and other advanced composite nuclear materials, such as MAX phase materials, that can service under harsh environments of ultrahigh temperatures, oxidation, corrosion, and/or irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Low fractional volume superconductivity in single crystals of Pr{sub 4}Ni{sub 3}O{sub 10} under pressure

Magnetotransport measurements of P⁢r4⁢N⁢i3⁢O10 single crystals performed under externally applied pressures up to 73 GPa in diamond anvil cells with either KBr or Nujol oil as pressure media yield signatures of superconductivity with a maximum onset temperature of approximately 31 K. True zero resistance was not observed, consistent with a nonpercolating superconducting volume fraction. Magnetization measurements provided corroborating evidence of superconductivity, with a pressure-dependent diamagnetic signal occurring below the onset temperature, and an estimate from the absolute value of the susceptibility suggests a superconducting volume fraction on the order of 10%. We observe sample to sample variations in the magnitude and pressure dependence of 𝑇𝑐 as well as a dependence on the configuration of electrical contacts on a given sample. Possible causes of this behavior may be significant inhomogeneities in the pressure and/or damage to the samples induced by the pressure media as well as inhomogeneities in the crystals themselves. The results imply that our as-grown P⁢r4⁢N⁢i3⁢O10 single crystals are not bulk superconductors but that there is a minority structure present within the crystals that is indeed superconductin

Chen, Xinglong↗

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↗

Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems

Hydrodynamics provides a continuum-level description of fluid motion, but its applicability at the nanoscale becomes uncertain due to the emerging importance of molecular-level effects such as spatial heterogeneity. Hydrodynamic boundary conditions that incorporate molecular details allow us to partition the system into a near-wall region and a bulk fluid region. We identify a hydrodynamic wall located inside the fluid that determines where slip begins. By extending the hydrodynamic wall with the slip length, the position of the extrapolated wall is established. This offers a unified description of both slip and stagnant flow behaviors, with wall hydrophobicity characterized by the relative location of the extrapolated wall with respect to the physical wall. Employing this concept in analyses of equilibrium molecular dynamics (MD) and non-equilibrium MD simulations of Couette and Poiseuille flows, our results demonstrate consistency between equilibrium and non-equilibrium approaches across different flow types and confinement levels. This demonstrates the robust nature of linear response theory. We then explore the effects of fluid-wall and bulk fluid interactions on the hydrodynamic properties. These findings enhance the effectiveness of molecular-based simulations for investigating complex confined systems in nanofluidics, biology, and colloidal science, offering a complementary molecular-scale perspective to traditional continuum approaches.

flow simulations↗

Enhancing Stability of Surface Au under Oxidizing Conditions through Reduced Bulk Au Content

Contrary to the common assumption that a higher bulk content of precious metals facilitates the preservation of more surface noble metal by serving as a reservoir for surface enrichment, we demonstrate that a lower bulk content of Au results in a more stable arrangement of Au atoms at the surface of Cu–Au nanoparticles when exposed to an O 2 atmosphere. Using ambient pressure X-ray photoelectron spectroscopy, we investigate the surface segregation and oxidation behavior of Cu–Au nanoparticles across various compositions. Here, our results reveal that in Au-rich nanoparticles exposed to an H 2 atmosphere, surface segregation prompts the formation of a continuous Au-enriched shell, which subsequently oxidizes into a complete CuO x shell upon transitioning to an O 2 atmosphere. Conversely, in Au-poor nanoparticles during H 2 treatment, segregation results in the emergence of Au clusters embedded within the surface layer, persisting upon exposure to O 2 . This unexpected phenomenon shows that reducing the bulk content of precious metals can enhance the surface stability of noble atoms under oxidizing conditions, as further demonstrated by comparing the catalytic performance of Cu–Au nanoparticles with varying Au bulk contents in CO oxidation.

36 MATERIALS SCIENCE↗