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At least 469 records · Page 26

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DOE OSTI2020

Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface

Abstract Oxygen defects are essential building blocks for designing functional oxides with remarkable properties, ranging from electrical and ionic conductivity to magnetism and ferroelectricity. Oxygen defects, despite being spatially localized, can profoundly alter global properties such as the crystal symmetry and electronic structure, thereby enabling emergent phenomena. In this work, we achieved tunable metal–insulator transitions (MIT) in oxide heterostructures by inducing interfacial oxygen vacancy migration. We chose the non-stoichiometric VO 2-δ as a model system due to its near room temperature MIT temperature. We found that depositing a TiO 2 capping layer on an epitaxial VO 2 thin film can effectively reduce the resistance of the insulating phase in VO 2 , yielding a significantly reduced R OFF /R ON ratio. We systematically studied the TiO 2 /VO 2 heterostructures by structural and transport measurements, X-ray photoelectron spectroscopy, and ab initio calculations and found that oxygen vacancy migration from TiO 2 to VO 2 is responsible for the suppression of the MIT. Our findings underscore the importance of the interfacial oxygen vacancy migration and redistribution in controlling the electronic structure and emergent functionality of the heterostructure, thereby providing a new approach to designing oxide heterostructures for novel ionotronics and neuromorphic-computing devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

In-situ experiment reveals CO2 enriched fluid migration in faulted caprock

Abstract The sealing characteristics of the geological formation located above a CO 2 storage reservoir, the so-called caprock, are essential to ensure efficient geological carbon storage. If CO 2 were to leak through the caprock, temporal changes in fluid geochemistry can reveal fundamental information on migration mechanisms and induced fluid–rock interactions. Here, we present the results from a unique in-situ injection experiment, where CO 2 -enriched fluid was continuously injected in a faulted caprock analogue. Our results show that the CO 2 migration follows complex pathways within the fault structure. The joint analysis of noble gases, ion concentrations and carbon isotopes allow us to quantify mixing between injected CO 2 -enriched fluid and resident formation water and to describe the temporal evolution of water–rock interaction processes. The results presented here are a crucial complement to the geophysical monitoring at the fracture scale highlighting a unique migration of CO 2 in fault zones.

Science & Technology - Other Topics↗

DOE OSTI2015

Collisions of deformable cells lead to collective migration

Collective migration of eukaryotic cells plays a fundamental role in tissue growth, wound healing and immune response. The motion, arising spontaneously or in response to chemical and mechanical stimuli, is also important for understanding life-threatening pathologies, such as cancer and metastasis formation. We present a phase-field model to describe the movement of many self-organized, interacting cells. The model takes into account the main mechanisms of cell motility – acto-myosin dynamics, as well as substrate-mediated and cell-cell adhesion. It predicts that collective cell migration emerges spontaneously as a result of inelastic collisions between neighboring cells: collisions lead to a mutual alignment of the cell velocities and to the formation of coherently-moving multi-cellular clusters. Small cell-to-cell adhesion, in turn, reduces the propensity for large-scale collective migration, while higher adhesion leads to the formation of moving bands. Our study provides valuable insight into biological processes associated with collective cell motility.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials

Disordered rocksalt (DRX) Li-rich transition metal (TM) oxides, especially those based on Mn, are prospective high-energy-density cathode materials for the next generation of Li-ion batteries that use earth abundant metals. Fluorine substitution on the oxygen sublattice has been shown to reduce oxygen redox by lowering the average anion valence and increasing the amount of redox-active TM, and simultaneously improve energy density, average voltage and capacity retention. While these benefits of fluorination are well established, it is not well understood how F affects Li transport and therefore the rate performance of Mn-based DRX cathodes. Herein, we investigate the effects of both F substitution and the accompanying Li-excess on Li migration barriers using first-principles calculations. Finally, we demonstrate that F has a small negative effect on Li migration barriers while Li-excess decreases Li migration barriers. Because fluorination enables more Li-excess, these results do not predict any detrimental impact on Li transport.

25 ENERGY STORAGE↗

DOE OSTI2014

Communication: Oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH{sub 3} radical cations

Coupled electron-nuclear dynamics has been studied, using the Ehrenfest method, for four conformations of the glycine molecule and a single conformation of Gly-Gly-NH-CH{sub 3}. The initial electronic wavepacket was a superposition of eigenstates corresponding to ionization from the σ lone pairs associated with the carbonyl oxygens and the amine nitrogen. For glycine, oscillating charge migration (when the nuclei were frozen) was observed for the 4 conformers studied with periods ranging from 2 to 5 fs, depending on the energy gap between the lone pair cationic states. When coupled nuclear motion was allowed (which was mainly NH{sub 2} partial inversion), the oscillations hardly changed. For Gly-Gly-NH-CH{sub 3}, charge migration between the carbonyl oxygens and the NH{sub 2} lone pair can be observed with a period similar to glycine itself, also without interaction with nuclear motion. These simulations suggest that charge migration between lone pairs can occur independently of the nuclear motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Prestack reverse time migration for 3D marine reflection seismic data

Prestack reverse time migration (RTM) is a method for imaging the subsurface using the inner product of wavefield extrapolation in shot domain and in receiver domain. It is well known that RTM is better for preserving amplitudes and phases than other prestack migrations. Since 3D seismic data is huge data volume and it needs heavy computing works, it requires parallel computing in order to have a meaningful depth image of the 3D subsurface. We implemented a parallelized version of 3D RTM for prestack depth migration. The results of numerical example for 3D SEG/EAGE salt model showed good agreement with the original geological model. We applied RTM to offshore 3D seismic reflection data. The study area is 12 × 25 km with 120 survey lines. Shot and receiver spacing is 25 m and 12.5 m. The line spacing is 100 m. Shot gathers were preprocessed to enhance signal to noise ratio and velocity model was calculated from conventional stack velocity. Both of them were used to obtain 3D image using RTM. The results show reasonable subsurface image.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Real-time observation of dynamic process of oxygen vacancy migration in cerium oxides under electric field

The dynamic process of oxygen vacancy migration driven by the external electric field is directly observed at atomic scale in the cerium oxides (CeO{sub 2}) thin film by in-situ transmission electron microscopy method. When a bias voltage of a proper value is applied across the CeO{sub 2} film, the oxygen vacancies are formed near the interface of CeO{sub 2}/anode, followed by their migration along the direction of the external electric field. The structural modulation occurs in the [110] zone axis due to the ordering of oxygen vacancies. The migration of oxygen vacancies results in the reversible structural transformation, i.e., releasing and storing oxygen processes in CeO{sub 2}, which is of great significance for the ionic and electronic applications of the cerium oxides materials, such as oxygen pump, gas sensor, resistive random access memory, etc.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Inertia-driven particle migration and mixing in a wall-bounded laminar suspension flow

Laminar pressure-driven suspension flows are studied in the situation of neutrally buoyant particles at finite Reynolds number. The numerical method is validated for homogeneous particle distribution (no lateral migration across the channel): the increase of particle slip velocities and particle stress with inertia and concentration is in agreement with former works in the literature. In the case of a two-phase channel flow with freely moving particles, migration towards the channel walls due to the Segré-Silberberg effect is observed, leading to the development of a non-uniform concentration profile in the wall-normal direction (the concentration peaks in the wall region and tends towards zero in the channel core). The particle accumulation in the region of highest shear favors the shear-induced particle interactions and agitation, the profile of which appears to be correlated to the concentration profile. A 1D model predicting particle agitation, based on the kinetic theory of granular flows in the quenched state regime when Stokes number St = O(1) and from numerical simulations when St < 1, fails to reproduce the agitation profile in the wall normal direction. Instead, the existence of secondary flows is clearly evidenced by long time simulations. These are composed of a succession of contra-rotating structures, correlated with the development of concentration waves in the transverse direction. The mechanism proposed to explain the onset of this transverse instability is based on the development of a lift force induced by spanwise gradient of the axial velocity fluctuations. The establishment of the concentration profile in the wall-normal direction therefore results from the combination of the mean flow Segré-Silberberg induced migration, which tends to stratify the suspension and secondary flows which tend to mix the particles over the channel cross section.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Reversible control of magnetism in La 0.67 Sr 0.33 MnO 3 through chemically-induced oxygen migration

We demonstrate reversible control of magnetization and anisotropy in La 0.67 Sr 0.33 MnO 3 films through interfacial oxygen migration. Gd metal capping layers deposited onto La 0.67 Sr 0.33 MnO 3 leach oxygen from the film through a solid-state redox reaction to form porous Gd 2 O 3 . X-ray absorption and polarized neutron reflectometry measurements show Mn valence alterations consistent with high oxygen vacancy concentrations, resulting in suppressed magnetization and increased coercive fields. Effects of the oxygen migration are observed both at the interface and also throughout the majority of a 40 nm thick film, suggesting extensive diffusion of oxygen vacancies. After Gd-capped La 0.67 Sr 0.33 MnO 3 is exposed to atmospheric oxygen for a prolonged period of time, oxygen diffuses through the Gd 2 O 3 layer and the magnetization of the La 0.67 Sr 0.33 MnO 3 returns to the uncapped value. In conclusion, these findings showcase perovskite heterostructures as ideal candidates for developing functional interfaces through chemically-induced oxygen migration.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Oxygen migration during resistance switching and failure of hafnium oxide memristors

While the recent establishment of the role of thermophoresis/diffusion-driven oxygen migration during resistance switching in metal oxide memristors provided critical insights required for memristor modeling, extended investigations of the role of oxygen migration during ageing and failure remain to be detailed. Such detailing will enable failure-tolerant design, which can lead to enhanced performance of memristor-based next-generation storage-class memory. Furthermore, we directly observed lateral oxygen migration using in-situ synchrotron x-ray absorption spectromicroscopy of HfO x memristors during initial resistance switching, wear over millions of switching cycles, and eventual failure, through which we determined potential physical causes of failure. Using this information, we reengineered devices to mitigate three failure mechanisms and demonstrated an improvement in endurance of about three orders of magnitude.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Full-waveform inversion and least-squares reverse-time migration imaging of collimated ultrasonic-beam data for high-resolution wellbore integrity monitoring

Los Alamos National Laboratory (LANL) has recently developed an ultrasonic side-lobe suppressed Bessel collimated beam transducer for low-frequency imaging through highly attenuating materials. In this paper, we study the effectiveness of using such a collimated ultrasonic-beam transducer for imaging concrete heterogeneities outside borehole casing for high-resolution borehole imaging and wellbore integrity monitoring. We obtain detailed concrete heterogeneities including a low-velocity zone using ultrasound data acquired with a 3D imaging prototype and our recently developed full-waveform inversion and least-squares reverse-time migration methods. Full-waveform inversion fits synthetic ultrasonic waveforms with recorded waveforms to build a high-resolution velocity model. Least-squares reverse-time migration produces a high-resolution structural image showing material discontinuities. Finally, our results demonstrate that LANL's 3D imaging system with a collimated ultrasonic-beam transducer together with full-waveform inversion and least-squares reverse-time migration imaging has great potential for high-resolution single-well borehole imaging and non-destructive evaluation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Bubble nucleation and migration in a lead-iron hydr(oxide) core-shell nanoparticle

Iron hydroxide is found in a wide range of contexts ranging from biominerals to steel corrosion, and it can transform to anhydrous oxide via releasing O 2 gas and H 2 O. However, it is not well understood how gases transport through a crystal lattice. Here, we present in situ observation of the nucleation and migration of gas bubbles in iron (hydr)oxide using transmission electron microscopy. We create Pb–FeOOH model core–shell nanoparticles in a liquid cell. Under electron irradiation, iron hydroxide transforms to iron oxide, during which bubbles are generated, and they migrate through the shell to the nanoparticle surface. Geometric phase analysis of the shell lattice shows an inhomogeneous stain field at the bubbles. In conclusion, our modeling suggests that the elastic interaction between the core and the bubble provides a driving force for bubble migration.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface

Significance The energy efficiency of catalytic processes hinges on achieving high selectivity and activity; bimetallic catalysts have potential to increase both by exploiting different chemical properties of the components. Transport of intermediates between the two metals, for example, transport of hydrogen atoms for selective hydrogenation, is required to capitalize on this bifunctionality. A mechanism for the migration of hydrogen atoms to silver from palladium is demonstrated here. Dihydrogen first dissociates on palladium, then forms a dense hydrogen phase on the palladium island. The dense phase includes weakly bound hydrogen atoms that are nearly isoenergetic with hydrogen on silver, rendering migration nearly energy neutral. The efficiency for hydrogen migration across the palladium−silver is maximized for small ensembles of palladium atoms.

O’Connor, Christopher R.↗

DOE OSTI2024

Extreme elevational migration spurred cryptic speciation in giant hummingbirds

The ecoevolutionary drivers of species niche expansion or contraction are critical for biodiversity but challenging to infer. Niche expansion may be promoted by local adaptation or constrained by physiological performance trade-offs. For birds, evolutionary shifts in migratory behavior permit the broadening of the climatic niche by expansion into varied, seasonal environments. Broader niches can be short-lived if diversifying selection and geography promote speciation and niche subdivision across climatic gradients. To illuminate niche breadth dynamics, we can ask how “outlier” species defy constraints. Of the 363 hummingbird species, the giant hummingbird (Patagona gigas) has the broadest climatic niche by a large margin. To test the roles of migratory behavior, performance trade-offs, and genetic structure in maintaining its exceptional niche breadth, we studied its movements, respiratory traits, and population genomics. Satellite and light-level geolocator tracks revealed an >8,300-km loop migration over the Central Andean Plateau. This migration included a 3-wk, ~4,100-m ascent punctuated by upward bursts and pauses, resembling the acclimatization routines of human mountain climbers, and accompanied by surging blood-hemoglobin concentrations. Extreme migration was accompanied by deep genomic divergence from high-elevation resident populations, with decisive postzygotic barriers to gene flow. The two forms occur side-by-side but differ almost imperceptibly in size, plumage, and respiratory traits. The high-elevation resident taxon is the world’s largest hummingbird, a previously undiscovered species that we describe and name here. The giant hummingbirds demonstrate evolutionary limits on niche breadth: when the ancestral niche expanded due to evolution (or loss) of an extreme migratory behavior, speciation followed.

Science & Technology - Other Topics↗

DOE OSTI2015

Estimating Cohort Survival through Tributaries for Salmonid Populations with Variable Ages at Migration

Abstract Survival of juvenile anadromous Pacific salmonids from their earliest age of seaward movement (“out-migration”) through the tributaries that connect their rearing grounds to larger-order rivers (“cohort survival”) is an important yet often unmonitored factor in the complex life history of these species. Populations with variable age at out-migration (e.g., steelhead Oncorhynchus mykiss) or multiple juvenile rearing strategies (e.g., Chinook Salmon O. tshawytscha) raise particular challenges in survival monitoring. A multiple-state release–recapture model is presented to estimate cohort survival for salmonid species with variable age at out-migration and demonstrated in two case studies. Annual releases of fish tagged with passive integrated transponder (PIT) tags from the same brood year (cohort) and their detections by instream PIT-tag detection arrays in tributaries and at hydroelectric dams are used to estimate survival through tributaries and the age composition of juvenile migrants reaching downstream sites. The 2010 cohort of Chinook Salmon from the Chiwawa River in Washington State had estimated survival of 0.59 to the middle Wenatchee River array in Tumwater Dam Reservoir (river distance of 30 km) and 0.12 to McNary Dam (364 km) on the Columbia River. The age composition shifted from 60.1% subyearlings at the Wenatchee River array to 100% yearlings at McNary Dam, reflecting the use of the Wenatchee River as a nonnatal rearing area, whereas McNary Dam is in the migratory corridor. The 2010 cohort of steelhead from the Twisp River in Washington State had estimated survival from the yearling stage of 0.30 to Rocky Reach Dam (146 km from the Twisp River mouth) on the Columbia River and 0.17 to McNary Dam (439 km). The low survival to the Columbia River resulted from both mortality and adoption of a resident life history and reflects the diverse population structure in the Twisp River. Received February 4, 2015; accepted June 11, 2015

Buchanan, Rebecca A.↗

DOE OSTI2016

Stock-Specific Size and Migration of Juvenile Coho Salmon in British Columbia and Southeast Alaska Waters

Abstract The variation at 17 microsatellites was analyzed for 5,270 juvenile Coho Salmon Oncorhynchus kisutch obtained from coastal British Columbia and Gulf of Alaska surveys during 1998–2012. A 270-population baseline was used to determine the individual identifications of the fish sampled, with individuals being identified to 22 stocks of origin. Columbia River and Washington juveniles were consistently larger than those from British Columbia and Alaska. During June, the larger individuals within a stock were observed in more northerly locations. There was a relationship between the timing of northward migration and juvenile body size, with larger individuals migrating earlier than smaller individuals from the same stocks. Stock composition was more diverse in the northern sampling regions than in those in southern British Columbia. There was only a modest change in stock composition between fall and winter samples in both the Strait of Georgia and west coast of Vancouver Island sampling regions, indicating that juvenile migration had largely been completed by the fall. There was a wide divergence among stocks in juvenile size and dispersion among sampling locations. Received December 9, 2015; accepted February 9, 2016

Beacham, Terry D.↗

DOE OSTI2015

On the gap-opening criterion of migrating planets in protoplanetary disks

We perform two-dimensional hydrodynamical simulations to quantitatively explore the torque balance criterion for gap-opening (as formulated by Crida et al.) in a variety of disks when considering a migrating planet. We find that even when the criterion is satisfied, there are instances when planets still do not open gaps. We stress that gap-opening is not only dependent on whether a planet has the ability to open a gap, but whether it can do so quickly enough. This can be expressed as an additional condition on the gap-opening timescale, t{sub gap}, versus the crossing time, t{sub cross}, i.e., the time it takes the planet to cross the region which it is carving out. While this point has been briefly made in the previous literature, our results quantify it for a range of protoplanetary disk properties and planetary masses, demonstrating how crucial it is for gap-opening. This additional condition has important implications for the survival of planets formed by core accretion in low mass disks as well as giant planets or brown dwarfs formed by gravitational instability in massive disks. It is particularly important for planets with intermediate masses susceptible to Type III-like migration. For some observed transition disks or disks with gaps, we expect that estimates on the potential planet masses based on the torque balance gap-opening criterion alone may not be sufficient. With consideration of this additional timescale criterion theoretical studies may find a reduced planet survivability or that planets may migrate further inwards before opening a gap.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

CONSTRAINED EVOLUTION OF A RADIALLY MAGNETIZED PROTOPLANETARY DISK: IMPLICATIONS FOR PLANETARY MIGRATION

We consider the inner ∼1 AU of a protoplanetary disk (PPD) at a stage where angular momentum transport is driven by the mixing of a radial magnetic field into the disk from a T Tauri wind. Because the radial profile of the imposed magnetic field is well constrained, a constrained calculation of the disk mass flow becomes possible. The vertical disk profiles obtained in Paper I imply a stronger magnetization in the inner disk, faster accretion, and a secular depletion of the disk material. Inward transport of solids allows the disk to maintain a broad optical absorption layer even when the grain abundance becomes too small to suppress its ionization. Thus, a PPD may show a strong mid- to near-infrared spectral excess even while its mass profile departs radically from the minimum-mass solar nebula. The disk surface density is buffered at ∼30 g cm{sup −2}; below this, X-rays trigger magnetorotational turbulence at the midplane strong enough to loft millimeter- to centimeter-sized particles high in the disk, followed by catastrophic fragmentation. A sharp density gradient bounds the inner depleted disk and propagates outward to ∼1–2 AU over a few megayears. Earth-mass planets migrate through the inner disk over a similar timescale, whereas the migration of Jupiters is limited by the supply of gas. Gas-mediated migration must stall outside 0.04 AU, where silicates are sublimated and the disk shifts to a much lower column. A transition disk emerges when the dust/gas ratio in the MRI-active layer falls below X{sub d} ∼ 10{sup −6} (a{sub d}/μm), where a{sub d} is the grain size.

79 ASTRONOMY AND ASTROPHYSICS↗