Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Transition”

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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

In-situ electron microscopy mapping of an order-disorder transition in a superionic conductor

Solid-solid phase transitions are processes ripe for the discovery of correlated atomic motion in crystals. Here, we monitor an order-disorder transition in real-time in nanoparticles of the super-ionic solid, Cu 2-x Se. The use of in-situ high-resolution transmission electron microscopy allows the spatiotemporal evolution of the phase transition within a single nanoparticle to be monitored at the atomic level. The high spatial resolution reveals that cation disorder is nucleated at low co-ordination, high energy sites of the nanoparticle where cationic vacancy layers intersect with surface facets. Time-dependent evolution of the reciprocal lattice of individual nanoparticles shows that the initiation of cation disorder is accompanied by a ~3% compression of the anionic lattice, establishing a correlation between these two structural features of the lattice. The spatiotemporal insights gained here advance understanding of order-disorder transitions, ionic structure and transport, and the role of nanoparticle surfaces in phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Piezoelectricity and topological quantum phase transitions in two-dimensional spin-orbit coupled crystals with time-reversal symmetry

Abstract Finding new physical responses that signal topological quantum phase transitions is of both theoretical and experimental importance. Here, we demonstrate that the piezoelectric response can change discontinuously across a topological quantum phase transition in two-dimensional time-reversal invariant systems with spin-orbit coupling, thus serving as a direct probe of the transition. We study all gap closing cases for all 7 plane groups that allow non-vanishing piezoelectricity, and find that any gap closing with 1 fine-tuning parameter between two gapped states changes either the Z 2 invariant or the locally stable valley Chern number. The jump of the piezoelectric response is found to exist for all these transitions, and we propose the HgTe/CdTe quantum well and BaMnSb 2 as two potential experimental platforms. Our work provides a general theoretical framework to classify topological quantum phase transitions, and reveals their ubiquitous relation to the piezoelectric response.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Inhibition of Clostridium difficile TcdA and TcdB toxins with transition state analogues

Clostridium difficile causes life-threatening diarrhea and is the leading cause of healthcare-associated bacterial infections in the United States. TcdA and TcdB bacterial toxins are primary determinants of disease pathogenesis and are attractive therapeutic targets. TcdA and TcdB contain domains that use UDP-glucose to glucosylate and inactivate host Rho GTPases, resulting in cytoskeletal changes causing cell rounding and loss of intestinal integrity. Transition state analysis revealed glucocationic character for the TcdA and TcdB transition states. We identified transition state analogue inhibitors and characterized them by kinetic, thermodynamic and structural analysis. Iminosugars, isofagomine and noeuromycin mimic the transition state and inhibit both TcdA and TcdB by forming ternary complexes with Tcd and UDP, a product of the TcdA- and TcdB-catalyzed reactions. Both iminosugars prevent TcdA- and TcdB-induced cytotoxicity in cultured mammalian cells by preventing glucosylation of Rho GTPases. Iminosugar transition state analogues of the Tcd toxins show potential as therapeutics for C. difficile pathology.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Constraining composition and temperature variations in the mantle transition zone

The mantle transition zone connects two major layers of Earth’s interior that may be compositionally distinct: the upper mantle and the lower mantle. Wadsleyite is a major mineral in the upper mantle transition zone. Here, we measure the single-crystal elastic properties of hydrous Fe-bearing wadsleyite at high pressure-temperature conditions by Brillouin spectroscopy. Our results are then used to model the global distribution of wadsleyite proportion, temperature, and water content in the upper mantle transition zone by integrating mineral physics data with global seismic observations. Our models show that the upper mantle transition zone near subducted slabs is relatively cold, enriched in wadsleyite, and slightly more hydrated compared to regions where plumes are expected. This study provides direct evidence for the thermochemical heterogeneities in the upper mantle transition zone which is important for understanding the material exchange processes between the upper and lower mantle.

58 GEOSCIENCES↗
DOE OSTI2022

Surface plasmons induce topological transition in graphene/α-MoO3 heterostructures

Abstract Polaritons in hyperbolic van der Waals materials—where principal axes have permittivities of opposite signs—are light-matter modes with unique properties and promising applications. Isofrequency contours of hyperbolic polaritons may undergo topological transitions from open hyperbolas to closed ellipse-like curves, prompting an abrupt change in physical properties. Electronically-tunable topological transitions are especially desirable for future integrated technologies but have yet to be demonstrated. In this work, we present a doping-induced topological transition effected by plasmon-phonon hybridization in graphene/α-MoO 3 heterostructures. Scanning near-field optical microscopy was used to image hybrid polaritons in graphene/α-MoO 3 . We demonstrate the topological transition and characterize hybrid modes, which can be tuned from surface waves to bulk waveguide modes, traversing an exceptional point arising from the anisotropic plasmon-phonon coupling. Graphene/α-MoO 3 heterostructures offer the possibility to explore dynamical topological transitions and directional coupling that could inspire new nanophotonic and quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Room-temperature valence transition in a strain-tuned perovskite oxide

Abstract Cobalt oxides have long been understood to display intriguing phenomena known as spin-state crossovers, where the cobalt ion spin changes vs. temperature, pressure, etc. A very different situation was recently uncovered in praseodymium-containing cobalt oxides, where a first-order coupled spin-state/structural/metal-insulator transition occurs, driven by a remarkable praseodymium valence transition. Such valence transitions, particularly when triggering spin-state and metal-insulator transitions, offer highly appealing functionality, but have thus far been confined to cryogenic temperatures in bulk materials (e.g., 90 K in Pr 1- x Ca x CoO 3 ). Here, we show that in thin films of the complex perovskite (Pr 1- y Y y ) 1- x Ca x CoO 3-δ , heteroepitaxial strain tuning enables stabilization of valence-driven spin-state/structural/metal-insulator transitions to at least 291 K, i.e., around room temperature. The technological implications of this result are accompanied by fundamental prospects, as complete strain control of the electronic ground state is demonstrated, from ferromagnetic metal under tension to nonmagnetic insulator under compression, thereby exposing a potential novel quantum critical point.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Neural-network decoders for measurement induced phase transitions

Open quantum systems have been shown to host a plethora of exotic dynamical phases. Measurement-induced entanglement phase transitions in monitored quantum systems are a striking example of this phenomena. However, naive realizations of such phase transitions requires an exponential number of repetitions of the experiment which is practically unfeasible on large systems. Recently, it has been proposed that these phase transitions can be probed locally via entangling reference qubits and studying their purification dynamics. In this work, we leverage modern machine learning tools to devise a neural network decoder to determine the state of the reference qubits conditioned on the measurement outcomes. We show that the entanglement phase transition manifests itself as a stark change in the learnability of the decoder function. We study the complexity and scalability of this approach in both Clifford and Haar random circuits and discuss how it can be utilized to detect entanglement phase transitions in generic experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

Abstract This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases ofd-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across the transition metals for two leading MLFF models: a kernel-based atomic cluster expansion method implemented using sparse Gaussian processes (FLARE), and an equivariant message-passing neural network (NequIP). Early transition metals present higher relative errors and are more difficult to learn relative to late platinum- and coinage-group elements, and this trend persists across model architectures. Trends in complexity of interatomic interactions for different metals are revealed via comparison of the performance of representations with different many-body order and angular resolution. Using arguments based on perturbation theory on the occupied and unoccupieddstates near the Fermi level, we determine that the large, sharpddensity of states both above and below the Fermi level in early transition metals leads to a more complex, harder-to-learn potential energy surface for these metals. Increasing the fictitious electronic temperature (smearing) modifies the angular sensitivity of forces and makes the early transition metal forces easier to learn. This work illustrates challenges in capturing intricate properties of metallic bonding with current leading MLFFs and provides a reference data set for transition metals, aimed at benchmarking the accuracy and improving the development of emerging machine-learned approximations.

Chemistry↗
DOE OSTI2020

Magnetically driven phonon instability enables the metal–insulator transition in h-FeS

Hexagonal iron sulfide exhibits a fascinating coexistence of metal–insulator, structural and magnetic transitions, reflecting an intimate interplay of its spin, phonon and charge degrees of freedom. Here, we show how a subtle competition of energetic and entropic free-energy components governs its thermodynamics and the sequence of phase transitions it undergoes upon cooling. By means of comprehensive neutron and X-ray scattering measurements, and supported by first-principles electronic structure simulations, we identify the critical role of the coupling between antiferromagnetic ordering and instabilities of anharmonic phonons in the metallic phase in driving the metal–insulator transition. The antiferromagnetic ordering enables the emergence of two zone-boundary soft phonons, whose coupling to a zone-centre mode drives the lattice distortion opening the electronic bandgap. Simultaneously, spin–lattice coupling opens a gap in the magnon spectrum that controls the entropy component of the metal–insulator transition free energy. Furthermore, these results reveal the importance of spin–phonon coupling to tune anharmonic effects, thus opening new avenues to design novel technologically important materials harbouring the metal–insulator transition and magnetoelectric behaviours.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ultrahigh-pressure isostructural electronic transitions in hydrogen

High-pressure transitions are thought to modify hydrogen molecules to a molecular metallic solid and finally to an atomic metal, which is predicted to have exotic physical properties and the topology of a two-component (electron and proton) superconducting superfluid condensate. Therefore, understanding such transitions remains an important objective in condensed matter physics. However, measurements of the crystal structure of solid hydrogen, which provides crucial information about the metallization of hydrogen under compression, are lacking for most high-pressure phases, owing to the considerable technical challenges involved in X-ray and neutron diffraction measurements under extreme conditions. Here we present a single-crystal X-ray diffraction study of solid hydrogen at pressures of up to 254 gigapascals that reveals the crystallographic nature of the transitions from phase I to phases III and IV. Under compression, hydrogen molecules remain in the hexagonal close packed (hcp) crystal lattice structure, accompanied by a monotonic increase in anisotropy. In addition, the pressure-dependent decrease of the unit cell volume exhibits a slope change when entering phase IV, suggesting a second-order isostructural phase transition. Furthermore, our results indicate that the precursor to the exotic two-component atomic hydrogen may consist of electronic transitions caused by a highly distorted hcp Brillouin zone and molecular-symmetry breaking.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Charge Berezinskii-Kosterlitz-Thouless transition in superconducting NbTiN films

Three decades after the prediction of charge-vortex duality in the critical vicinity of the two-dimensional superconductor-insulator transition (SIT), one of the fundamental implications of this duality-the charge Berezinskii-Kosterlitz-Thouless (BKT) transition that should occur on the insulating side of the SIT-has remained unobserved. The dual picture of the process points to the existence of a superinsulating state endowed with zero conductance at finite temperature. Here, we report the observation of the charge BKT transition on the insulating side of the SIT in 10 nm thick NbTiN films, identified by the BKT critical behavior of the temperature and magnetic field dependent resistance, and map out the magnetic-field dependence of the critical temperature of the charge BKT transition. Lastly, we ascertain the effects of the finite electrostatic screening length and its divergence at the magnetic field-tuned approach to the superconductor-insulator transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Intercomparison of phenological transition dates derived from the PhenoCam Dataset V1.0 and MODIS satellite remote sensing

Phenology is a valuable diagnostic of ecosystem health, and has applications to environmental monitoring and management. Here, we conduct an intercomparison analysis using phenological transition dates derived from near-surface PhenoCam imagery and MODIS satellite remote sensing. We used approximately 600 site-years of data, from 128 camera sites covering a wide range of vegetation types and climate zones. During both “greenness rising” and “greenness falling” transition phases, we found generally good agreement between PhenoCam and MODIS transition dates for agricultural, deciduous forest, and grassland sites, provided that the vegetation in the camera field of view was representative of the broader landscape. The correlation between PhenoCam and MODIS transition dates was poor for evergreen forest sites. We discuss potential reasons (including sub-pixel spatial heterogeneity, flexibility of the transition date extraction method, vegetation index sensitivity in evergreen systems, and PhenoCam geolocation uncertainty) for varying agreement between time series of vegetation indices derived from PhenoCam and MODIS imagery. This analysis increases our confidence in the ability of satellite remote sensing to accurately characterize seasonal dynamics in a range of ecosystems, and provides a basis for interpreting those dynamics in the context of tangible phenological changes occurring on the ground.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Evaluation of entropy driven jet symmetry transitions

Here we determine whether entropy drives planar turbulent jets into round turbulent jets. Determining when a jet flow transitions from one symmetry to the next is an important but incompletely resolved problem. The constructal view argues that the transition between symmetries of jet flows is governed by the minimization or maximization of entropy. Here we explore whether entropy increases with the transition of a planar turbulent jet into a round turbulent jet and whether entropy maximization (or minimization) predicts the same location of symmetry transition as velocity matching. We find that entropy considerations presented do not predict this transition.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Shifts in rain-snow partitioning drive faster water transit times in the US Pacific Northwest

Water transit times strongly influence water quality, temperature, and seasonal hydrologic response of river systems. How water transit times may shift under future climates remains unconstrained, especially in mountainous regions experiencing rapid snowpack declines. Here, we estimated historical (2006–2013) and future (2086–2093) water transit times in five headwater catchments within the U.S. Pacific Northwest using sequential precipitation input tagging within the Water Tracer enabled version of the Weather Research and Forecasting Hydrologic model. Our results indicate water transit times are 18% (35–64 days) faster on average under the Representative Carbon Pathways (RCP) 8.5 climate scenario due to shifts in rain-snow partitioning, with higher fractions of younger water in the wet season and older water in the dry season. These results suggest shifts in rain-snow partitioning in snowmelt dominated catchments of the Pacific Northwest will shorten water transit times leading to likely impacts on regional water quality, temperature, and hydrologic seasonality.

Butler, Zachariah [Oregon State Univ., Corvallis, ↗
DOE OSTI2023

Insulator–metal transition in CrSiTe 3 triggered by structural distortion under pressure

van der Waals solids are well known to host remarkable phase diagrams with competing phases, unusual energy transfer processes, and elusive states of matter. Among this class of materials, chalcogenides have emerged as the most flexible and relevant platforms for unraveling charge–structure–function relationships. In order to explore the properties of complex chalcogenides under external stimuli, we measured the far infrared spectroscopic response of CrSiTe 3 under extreme pressure–temperature conditions. Analysis of the 368 cm –1 Si–Te stretching mode and the manner in which it is screened by the closure of the indirect gap reveals that the insulator–metal transition takes place immediately after the structural phase transition—once the mixed phase aspect of the lattice distortion is resolved. At the same time, the two-phase region associated with the structural transition widens with decreasing temperature, and the slope of the insulator–metal transition under pressure is consistent with increasing entropy. These trends completely revise the character of the temperature–pressure phase diagram as well as the relationship between the structural and insulator–metal transitions, leading to a critical nexus of activity that may hide a quantum critical point and allow superconductivity to emerge.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Kibble-Zurek mechanism for nonequilibrium phase transitions in driven systems with quenched disorder

Abstract We show that the Kibble-Zurek mechanism applies to nonequilibrium phase transitions found in driven assemblies of superconducting vortices and colloids moving over quenched disorder where a transition occurs from a plastic disordered flowing state to a moving anisotropic crystal. We measure the density of topological defects as a function of quench rate through the nonequilibrium phase transition, and find that on the ordered side of the transition, the topological defect density ρ d scales as a power law, $${\rho }_{{{{{{{{\rm{d}}}}}}}}}\propto 1/{t}_{{{{{{{{\rm{q}}}}}}}}}^{\beta }$$ ρ d ∝ 1 / t q β , where t q is the quench time duration, consistent with the Kibble-Zurek mechanism. We show that scaling with the same exponent holds for varied strengths of quenched disorder and that the exponents fall in the directed percolation universality class. Our results suggest that the Kibble-Zurek mechanism can be applied to the broader class of systems that exhibit absorbing phase transitions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Correlation control of the Mott transition in LaTiO 3 /SrTiO 3 heterostructures

The Mott metal-insulator transition arises from electron-electron interactions determined by the ratio of Coulomb to kinetic energy scales (U/t). While temperature, pressure, and doping can induce Mott transitions, direct control of U in solid-state systems remains largely unexplored, particularly in the inhomogeneous environments of emerging neuromorphic devices, where conductive filaments create complex gradients of local properties. Here we show that interface-induced screening can continuously tune the electron-electron interaction strength U to drive an isothermal Mott transition. Using thickness-graded LaTiO3/SrTiO3 heterostructures, we used diffraction and photoemission spectroscopy to reveal a continuous, isothermal quantum phase transition from a Fermi liquid quasiparticle with incoherent excitations to a Mott insulator with Hubbard bands. The primary determinant of the transition is the enhanced local screening environment, which directly influences the interaction strength U, driving the system metallic. This demonstrates that interface engineering of the local screening environment provides a promising approach to manipulate Mott physics through correlation control, beyond traditional bandwidth or filling approaches.

Electronic and spintronic devices↗
DOE OSTI2019

On the active site for electrocatalytic water splitting on late transition metals embedded in graphene

Transition-metal atoms embedded in nitrogen-doped graphene can be used for electrocatalytic water splitting, but there are open questions regarding the identity of the active site. We study the formation of hydrogen and oxygen as well as the reduction of oxygen on 14 transition metals embedded in nitrogen-doped graphene using density functional theory and find that the stability and the catalytic properties of the metals depend on the nitrogen content of the support. While previous studies focus on metal atoms inside nitrogen-free and fully substituted vacancies, we find that partially nitrogen-substituted single sites are significantly more active for later transition metals (groups 10–11). These sites are also more stable than previously suggested active-site models. Our findings suggest that stability and catalytic activity of late transition metals embedded in graphene could be increased by controlling the nitrogen content of the support to obtain partially substituted vacancy sites. For early transition metals, fully substituted vacancies represent the most active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗