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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.

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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Phase-field modeling of stacking structure formation and transition of δ-hydride precipitates in zirconium

d-hydride structures in Zr nuclear fuel-rod cladding significantly affect mechanical properties. In this work, a micromechanical phase-field model is developed to investigate the effect of interfacial energy anisotropy and elastic interaction on the nucleation, stacking structure formation, and stacking structure transition of d-hydride precipitates. It is found that the nucleation probability and growth of d-hydride near pre-existing hydrides are strongly spatially dependent. Results show that (1) the d-hydride precipitate has a platelet-like shape. The large shear deformation associated with lattice mismatches and a small interfacial energy of its broad interface cause the orientation of the plate-like d-hydride off the basal plane a small angle of approximately 14.7°. (2) Stress-induced nucleation of d-hydride precipitates near a pre-existing hydride results in the unique stacking structure formation of d-hydride precipitates. (3) The morphology and alignment of hydride stacking structures, called as macroscopic hydrides which consist of microscopic hydrides with certain stacking sequences, change under stresses. The alignment of macroscopic hydrides changes from along the circumferential direction to along the radial direction under tensile hoop stress while the orientation of microscopic hydrides remains parallel to the basal plane. These results are in agreement with experimental observations. The simulations reveal that stress-induced heterogeneous nucleation and growth is the mechanism for the formation and transition of unique macro-hydride stacking structures observed in in Zr nuclear fuel-rod cladding.

Han, G. M.↗
DOE OSTI2024

High-performance 2D electronic devices enabled by strong and tough two-dimensional polymer with ultra-low dielectric constant

As the feature size of microelectronic circuits is scaling down to nanometer order, the increasing interconnect crosstalk, resistance-capacitance (RC) delay and power consumption can limit the chip performance and reliability. To address these challenges, new low-k dielectric (k < 2) materials need to be developed to replace current silicon dioxide (k = 3.9) or SiCOH, etc. However, existing low-k dielectric materials, such as organosilicate glass or polymeric dielectrics, suffer from poor thermal and mechanical properties. Two-dimensional polymers (2DPs) are considered promising low-k dielectric materials because of their good thermal and mechanical properties, high porosity and designability. Here, we report a chemical-vapor-deposition (CVD) method for growing fluoride rich 2DP-F films on arbitrary substrates. We show that the grown 2DP-F thin films exhibit ultra-low dielectric constant (in plane k = 1.85 and out-of-plane k = 1.82) and remarkable mechanical properties (Young’s modulus > 15 GPa). We also demonstrated the improved performance of monolayer MoS 2 field-effect-transistors when utilizing 2DP-F thin films as dielectric substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Non-covalent planarizing interactions yield highly ordered and thermotropic liquid crystalline conjugated polymers

Controlling the multi-level assembly and morphological properties of conjugated polymers through structural manipulation has contributed significantly to the advancement of organic electronics. In this work, a redox active conjugated polymer, TPT–TT, composed of alternating 1,4-(2-thienyl)-2,5-dialkoxyphenylene (TPT) and thienothiophene (TT) units is reported with non-covalent intramolecular S⋯O and S⋯H–C interactions that induce controlled main-chain planarity and solid-state order. As confirmed by density functional theory (DFT) calculations, these intramolecular interactions influence the main chain conformation, promoting backbone planarization, while still allowing dihedral rotations at higher kinetic energies (higher temperature), and give rise to temperature-dependent aggregation properties. Thermotropic liquid crystalline (LC) behavior is confirmed by cross-polarized optical microscopy (CPOM) and closely correlated with multiple thermal transitions observed by differential scanning calorimetry (DSC). This LC behavior allows us to develop and utilize a thermal annealing treatment that results in thin films with notable long-range order, as shown by grazing-incidence X-ray diffraction (GIXD). Specifically, we identified a first LC phase, ranging from 218 °C to 107 °C, as a nematic phase featuring preferential face-on π–π stacking and edge-on lamellar stacking exhibiting a large extent of disorder and broad orientation distribution. A second LC phase is observed from 107 °C to 48 °C, as a smectic A phase featuring sharp, highly ordered out-of-plane lamellar stacking features and sharp tilted backbone stacking peaks, while the structure of a third LC phase with a transition at 48 °C remains unclear, but resembles that of the solid state at ambient temperature. Furthermore, the significance of thermal annealing is evident in the ∼3-fold enhancement of the electrical conductivity of ferric tosylate-doped annealed films reaching 55 S cm −1 . More importantly, thermally annealed TPT–TT films exhibit both a narrow distribution of charge-carrier mobilities (1.4 ± 0.1) × 10 −2 cm 2 V −1 s −1 along with a remarkable device yield of 100% in an organic field-effect transistor (OFET) configuration. This molecular design approach to obtain highly ordered conjugated polymers in the solid state affords a deeper understanding of how intramolecular interactions and repeat-unit symmetry impact liquid crystallinity, solution aggregation, solution to solid-state transformation, solid-state morphology, and ultimately device applications.

Chemistry↗
DOE OSTI2015

A magnetic micro-manipulator for application of three dimensional forces

Magnetic manipulation finds diverse applications in actuation, characterization, and manipulation of micro- and nano-scale samples. This paper presents the design and development of a novel magnetic micro-manipulator for application of three-dimensional forces on a magnetic micro-bead. A simple analytical model is proposed to obtain the forces of interaction between the magnetic micro-manipulator and a magnetic micro-bead. Subsequently, guidelines are proposed to perform systematic design and analysis of the micro-manipulator. The designed micro-manipulator is fabricated and evaluated. The manipulator is experimentally demonstrated to possess an electrical bandwidth of about 1 MHz. The ability of the micro-manipulator to apply both in-plane and out-of-plane forces is demonstrated by actuating permanent-magnet micro-beads attached to micro-cantilever beams. The deformations of the micro-cantilevers are also employed to calibrate the dependence of in-plane and out-of-plane forces on the position of the micro-bead relative to the micro-manipulator. The experimentally obtained dependences are found to agree well with theory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Finding the “lost-time” in detonator function

Exploding bridgewire (EBW) detonators were invented during the Manhattan Project over 75 years ago. Initially developed for precise timing and reproducibility, they continue to be used in many applications. Despite widespread use and reliability, their mechanism for function remains controversial. They provide precision timing, yet their function is described in terms of a “lost time” accounting for nearly half of the function time. Buried in understanding the EBW function is the mystery of how an incoherent impulse such as powering a bridgewire yields the coherent energy output of a detonation. Even the general phenomena by which release of chemical energy in a crystalline organic explosive becomes associated with the sonic plane of a steady detonation wave remain uncertain. Here, we investigate the EBW function with a suite of diagnostics and show that stationary heating occurs during the “lost-time.” We use x-ray radiography to observe the propagation of a shock wave from bridgewire vaporization and establish that the origin of the radially emanating detonation wave is spatially separated from the initial shock. Utilizing the observed temperature as a boundary condition in our explosive response models yields a thermal ignition consistent with the “lost-time” and detonation location consistent with previous work. With these findings, we define a direct thermal initiation mechanism for the EBW function consistent with previous integral observations and explain the displacement of initiation from the bridgewire burst in time and space.

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

Dislocation half-loop control for optimal V-defect density in GaN-based light emitting diodes

V-defects are morphological defects that typically form on threading dislocations during epitaxial growth of $(0001)$-oriented GaN layers. A V-defect is a hexagonal pyramid-shaped depression with six {$10\bar{1}1$}-oriented sidewalls. These semipolar sidewalls have a lower polarization barrier than the polarization barriers present between the polar c-plane quantum wells and quantum barriers and can laterally inject carriers directly into quantum wells in GaN-based light emitting diodes (LEDs). This is especially important, as the high polarization field in c-plane GaN is a significant factor in the high forward voltage of GaN LEDs. The optimal V-defect density for efficient lateral carrier injection in a GaN LED (∼10 9 cm −2 ) is typically an order of magnitude higher than the threading dislocation density of GaN grown on patterned sapphire substrates (∼10 8 cm −2 ). Pure-edge dislocation loops have been known to exist in GaN, and their formation into large V-defects via low-temperature growth with high Si-doping has recently been studied. Here, in this work, we develop a method for pure-edge threading dislocation half-loop formation and density control via disilane flow, growth temperature, and thickness of the half-loop generation layer. We also develop a method of forming the threading dislocation half-loops into V-defects of comparable size to those originating from substrate threading dislocations.

Crystallographic defects↗
DOE OSTI2015

Investigation of the Effect of In-Plane Fiber Waviness in Composite Materials through Multiple Scales of Testing and Finite Element Modeling

Defects in materials can reduce strengths and lifetimes of manufactured parts. The number of possible defects increases with the complexity inherent in composite materials. The wind industry uses composite wind turbine blades in which the manufacturing process induces a number of defects. In order for the wind industry to continue sustainable expansion, the effects of defects must be better understood. In-plane (IP) fiber waviness is the focus of this work. The three main parts of this work include testing on the coupon level, modeling on the coupon level, and testing of beams in four-point bending (with and without defects). The coupon level testing includes partial IP waves, similar to those in manufactured parts, rather than full width IP waves. This allows investigation into complex interactions and varying failure mechanisms caused by the fiber misalignment gradient. Partial waves are also modeled to both validate testing as well as to increase robustness of a previously developed progressive damage modeling method. Lastly, a sandwich beam test specimen for testing in 4-point bending is developed to investigate the effects of fiber waviness in both tension and compression when loaded in flexure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

AMMT FY23 HFIR Irradiation Test Matrix – Supported by the Design of a Miniature Bend Bar Irradiation Vehicle

With the continued advancement of additive manufacturing (AM) techniques, interest has grown in the development and qualification of steels produced via these methods for use in the structural components of advanced nuclear reactors. Therefore, it is crucial that the properties of these materials such as the tensile strength and fracture toughness be investigated following neutron irradiation to support their use in industry. To that end, a test plan to irradiate several tensile and bend bar specimens in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory was proposed, along with the development of a new “MINBEN” capsule design that features MBS-1 bend bar specimens that have a larger cross-sectional area than those of previous designs, which allows for higher temperature out-of-pile testing. The specimens include AM 316H stainless steel with wrought 316H and A709 stainless steels for reference, and they will be irradiated at 2 dpa and 10 dpa—corresponding to roughly 1 and 5 cycles at the HFIR midplane—at temperatures of 400°C and 600°C. The MINBEN design was found to be capable of providing specimen test plane average temperatures in the range of 220–660°C for six specimens, with a min-max spread in this temperature of ~40°C and a 95% confidence interval of ~24°C. This analysis shows that the capsule provides an effective vehicle for gathering needed high-temperature fracture toughness data.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Optical Design and Characterization of 40-GHz Detector and Module for the BICEP Array

Families of cosmic inflation models predict a primordial gravitational-wave background that imprints B-mode polarization pattern in the cosmic microwave background (CMB). High-sensitivity instruments with wide frequency coverage and well-controlled systematic errors are needed to constrain the faint B-mode amplitude. We have developed antenna-coupled transition edge sensor arrays for high-sensitivity polarized CMB observations over a wide range of millimeter-wave bands. BICEP array, the latest phase of the BICEP/Keck experiment series, is a multi-receiver experiment designed to search for inflationary B-mode polarization to a precision σ(r) between 0.002 and 0.004 after 3 full years of observations, depending on foreground complexity and the degree of lensing removal. We describe the electromagnetic design and measured performance of BICEP array’s low-frequency 40-GHz detector, their packaging in focal plane modules, and optical characterization including efficiency and beam matching between polarization pairs. We summarize the design and simulated optical performance, including an approach to improve the optical efficiency due to mismatch losses. Here, we report the measured beam maps for a new broadband corrugation design to minimize beam differential ellipticity between polarization pairs caused by interactions with the module housing frame, which helps minimize polarized beam mismatch that converts CMB temperature to polarization (T→P) anisotropy in CMB maps.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Enhanced Thermal Conductivity in a Diamine-Appended Metal-Organic Framework as a Result of Cooperative CO 2 Adsorption

Using diamine-appended variants of the metal-organic framework M 2 (dobpdc) (M = Mg, Mn, Fe, Co, Zn; dobpdc 4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) exhibit exceptional CO 2 capture properties owing to a unique cooperative adsorption mechanism, and thus hold promise for use in the development of energy- and cost-efficient CO 2 separations. Understanding the nature of thermal transport in these materials is essential for such practical applications, however, as temperature rises resulting from exothermic CO 2 uptake could potentially offset the energy savings offered by such cooperative adsorbents. Here, molecular dynamics (MD) simulations are employed in investigating thermal transport in bare and e-2-appended Zn 2 (dobpdc) (e-2 = N -ethylethylenediamine), both with and without CO 2 as a guest. In the absence of CO 2 , the appended diamines function to enhance thermal conductivity in the ab -plane of e-2-Zn 2 (dobpdc) relative to the bare framework, as a result of noncovalent interactions between adjacent diamines that provide additional heat transfer pathways across the pore channel. Upon introduction of CO 2 , the thermal conductivity along the pore channel (the c -axis) increases due to the cooperative formation of metal-bound ammonium carbamates, which serve to create additional heat transfer pathways. In contrast, the thermal conductivity of the bare framework remains unchanged in the presence of zinc-bound CO 2 but decreases in the presence of additional adsorbed CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Discovery of hard-magnetic domains in two-dimensional arrays of soft-magnetic Fe{sub 3}O{sub 4} nanocubes

In this study, abnormal hard-magnetic domains were discovered in Fe{sub 3}O{sub 4}@C composite material, in which well-ordered 16-nm-sized Fe{sub 3}O{sub 4} cubes were tightly embedded into carbon sheets of tens of nanometers thick. It was found that ca. 40 columns of Fe{sub 3}O{sub 4} nanocubes magnetically self-assembled into a single strip-type domain with perpendicular magnetic anisotropy. More strikingly, remarkable domain misalignments, which were very similar to common edge dislocations among atomic planes in crystal lattices, were clearly observed and termed as “domain dislocation” in this work. The hard-magnetic properties of Fe{sub 3}O{sub 4}@C material, including large coercivity of 2150 Oe, high M{sub R}/M{sub S} value of 0.9, and strong anisotropy energy of 3.772 × 10{sup 5} erg/cm{sup 3}, were further ascertained by carefully designed electromagnetic absorption contrast experiments. It is anticipated that the discovery of hard-magnetic domains and domain dislocations within 2-D arrays of soft-magnetic nanomaterials will shed new light on the development of high-density perpendicular magnetic recording industry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Estimating perturbed stress from 3-D borehole displacements induced by fluid injection in fractured or faulted shales

SUMMARY Hydrofracturing stress measurements in fractured and anisotropic shales are notoriously difficult, because opening of existing geological features tends to prevent the creation of a pure hydraulic fracture perpendicular to the least compressive principal stress. Here we show how adding 3-D borehole-displacement measurements while conducting the hydraulic injection test helps to better constrain the principal stress orientations and magnitudes. We developed a 3-D fully coupled hydromechanical numerical model to analyse the displacement, fluid pressure and injection flow-rate data measured during an injection pressure-step-rate test conducted to activate a faulted borehole interval in the Mont Terri Opalinus Clay (Switzerland). We find that injected fluids can only penetrate the fault when it is at or above the Coulomb failure pressure. Borehole displacement orientations are sensitive to a ∼15° variation in the stress–tensor orientation and a 1 MPa stress magnitude variation. Although some dispersion occurs while rupture is propagating along the fault plane ∼4 m away from the borehole, the maximum density of displacement orientations consistently informs about the stress orientation. Thus, an extended injection step-rate approach coupled with an accurate in situ measurement of the borehole wall displacements can be used to better constrain the local stress field perturbations in fractured shales and in heterogeneous rock in general.

Guglielmi, Yves↗
DOE OSTI2021

Theory of Trotter Error with Commutator Scaling

The Lie-Trotter formula, together with its higher-order generalizations, provides a simple approach to decomposing the exponential of a sum of operators. Despite significant effort, the error scaling of such product formulas remains poorly understood. We develop a theory of Trotter error that overcomes the limitations of truncating the Baker-Campbell-Hausdorff expansion. Our analysis directly exploits the commutativity of operator summands, producing tighter error bounds for both real- and imaginary-time evolutions. Whereas previous work achieves similar goals for systems with geometric locality or Lie-algebraic structure, our approach holds in general. We give a host of improved algorithms for digital quantum simulation and quantum Monte Carlo methods, nearly matching or even outperforming the best previous results. Our applications include: (i) a simulation of second-quantized plane-wave electronic structure, nearly matching the interaction-picture algorithm of Low and Wiebe; (ii) a simulation of $k$-local Hamiltonians almost with induced one-norm scaling, faster than the qubitization algorithm of Low and Chuang; (iii) a simulation of rapidly decaying power-law interactions, outperforming the Lieb-Robinson-based approach of Tran et al.; (iv) a hybrid simulation of clustered Hamiltonians, dramatically improving the result of Peng, Harrow, Ozols, and Wu; and (v) quantum Monte Carlo simulations of the transverse field Ising model and quantum ferromagnets, tightening previous analyses of Bravyi and Gosset. We obtain further speedups using the fact that product formulas can preserve the locality of the simulated system. Specifically, we show that local observables can be simulated with complexity independent of the system size for power-law interacting systems, which implies a Lieb-Robinson bound nearly matching a recent result of Tran et al. Our analysis reproduces known tight bounds for first- and second-order formulas. We further investigate the tightness of our bounds for higher-order formulas. For quantum simulation of a one-dimensional Heisenberg model with an even-odd ordering of terms, our result overestimates the complexity by only a factor of $5$. Our bound is also close to tight for power-law interactions and other orderings of terms. This suggests that our theory can accurately characterize Trotter error in terms of both the asymptotic scaling and the constant prefactor.

quantum computing, numerical analysis↗
DOE OSTI2021

Particle velocity measurement within a free-falling particle curtain using microscopic shadow velocimetry

We report an optical method for particle velocity measurement that is suitable for the measurement of particle velocities within dense particle-laden flows with high spatial resolution. The technique is based on particle shadow velocimetry with the use of a long-distance microscopic lens for images collection. The narrow depth of field of the lens allows particles within the focal plane to have much higher pattern intensities than those outside it on the collected images. Data processing was then employed to remove particles from outside the focal plane based on the gradient of the signal and a threshold. Following this, particle velocity was calculated from two successive images in the usual way. The technique was successfully demonstrated in a free-falling particle curtain with volume fractions in the four-way coupling regime of near-spherical micro-particles falling under gravity. The method was successfully employed to measure the transverse velocity profile through the curtain, which is the first time that such a measurement has been performed. Other highly-fidelity experimental data, which is also well suited to model development and validation, include the particle mass flow rate, curtain thickness and opacity.

Han, Shipu (ORCID:0000000278545882)↗
DOE OSTI2021

Limiting Behavior of Asteroid Obliquity and Spin Using a Semi-analytic Thermal Model of the YORP Effect

The Yarkovsky–O’Keefe–Radzievskii–Paddack (YORP) effect governs the spin evolution of small asteroids. The axial component of YORP, which alters the rotation rate of the asteroid, is mostly independent of its thermal inertia, while the obliquity component is very sensitive to the thermal model of the asteroid. Here, we develop a semi-analytic theory for the obliquity component of YORP. We integrate an approximate thermal model over the surface of an asteroid, and find an analytic expression for the obliquity component in terms of two YORP coefficients. This approach allows us to investigate the overall evolution of asteroid rotation state, and to generalize the results previously obtained in the case of zero thermal inertia. The proposed theory also explains how a nonzero obliquity component of YORP originates even for a symmetric asteroid, due to its finite thermal inertia. In many cases, this causes equatorial planes of asteroids to align with their orbital planes. The studied nontrivial behavior of YORP as a function of thermal model allows for a new kind of rotational equilibria, which can have important evolutionary consequences for asteroids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Fantastic Striations and Where to Find Them: The Origin of Magnetically Aligned Striations in Interstellar Clouds

Thin, magnetically aligned striations of relatively moderate contrast with the background are commonly observed in both atomic and molecular clouds. They are also prominent in MHD simulations with turbulent converging shocks. The simulated striations develop within a dense, stagnated sheet in the midplane of the post-shock region where magnetically induced converging flows collide. We show analytically that the secondary flows are an inevitable consequence of the jump conditions of oblique MHD shocks. They produce the stagnated, sheet-like sub-layer through a secondary shock when, roughly speaking, the Alfvénic speed in the primary converging flows is supersonic, a condition that is relatively easy to satisfy in interstellar clouds. The dense sub-layer is naturally threaded by a strong magnetic field that lies close to the plane of the sub-layer. The substantial magnetic field makes the sheet highly anisotropic, which is the key to the striation formation. Specifically, perturbations of the primary inflow that vary spatially perpendicular to the magnetic field can easily roll up the sheet around the field lines without bending them, creating corrugations that appear as magnetically aligned striations in column density maps. On the other hand, perturbations that vary spatially along the field lines curve the sub-layer and alter its orientation relative to the magnetic field locally, seeding special locations that become slanted overdense filaments and prestellar cores through enhanced mass accumulation along field lines. In our scenario, the dense sub-layer, which is unique to magnetized oblique shocks, is the birthplace for both magnetically aligned diffuse striations and massive star-forming structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Nonpolar vertical GaN-on-GaN p–n diodes grown on free-standing $(10\bar{1}0)$ m -plane GaN substrates

We report nonpolar vertical GaN-on-GaN p–n diodes grown on m-plane free-standing substrates. Cathodoluminescence measurements showed that the nonpolar p-GaN had a high quality with very few deep-level states. The device exhibited good rectifying behaviors with a turn-on voltage of 4.0 V, on-resistance of 2.3 mΩ∙cm 2 , and high on/off ratio of 10 10 . The reverse current leakage was described by a trap-assisted space-charge- limited current conduction mechanism. The critical electrical field was calculated to be 2.0 MV/cm without field plates or edge termination. Finally, these results pave the way for development of novel nonpolar power electronics and polarization-engineering-related advanced power devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Search for Long-Lived Heavy Neutral Leptons with Lepton Flavour Conserving or Violating Decays to a Jet and a Charged Lepton

A search for long-lived heavy neutral leptons (HNLs) is presented, which considers the hadronic final state and coupling scenarios involving all three lepton generations in the 2–20 GeV HNL mass range for the first time. Events comprising two leptons (electrons or muons) and jets are analyzed in a data sample of proton-proton collisions, recorded with the CMS experiment at the CERN LHC at a centre-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb$^{−1}$. A novel jet tagger, based on a deep neural network, has been developed to identify jets from an HNL decay using various features of the jet and its constituent particles. The network output can be used as a powerful discriminating tool to probe a broad range of HNL lifetimes and masses. Contributions from background processes are determined from data. No excess of events in data over the expected background is observed. Upper limits on the HNL production cross section are derived as functions of the HNL mass and the three coupling strengths V$_{ℓN}$ to each lepton generation ℓ and presented as exclusion limits in the coupling-mass plane, as lower limits on the HNL lifetime, and on the HNL mass. In this search, the most stringent limit on the coupling strength is obtained for pure muon coupling scenarios; values of |$ {V}_{\mu \textrm{N}}^2 $| > 5 (4) × 10$^{−7}$ are excluded for Dirac (Majorana) HNLs with a mass of 10 GeV at a confidence level of 95% that correspond to proper decay lengths of 17 (10) mm.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗