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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Microscopic force driving the photoinduced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe 2

Photoinduced phase transitions can have complex and intriguing behaviors more than material ground-state dynamics. Understanding the underlying mechanism can help us to design new ways to manipulate the materials. A variety of mechanisms has been proposed to explain the photoinduced phase transitions of IrTe 2 , but a consensus has yet to be reached. Here, we study the photo-induced phase transitions of IrTe 2 by performing the real-time time-dependent density functional theory (rt-TDDFT) simulations in combination with the occupation constrained DFT method. We reveal that the microscopic driving force for the photo-induced phase transitions arises from the tendency to lower the energy levels occupied by the excited carriers, through the increase or decrease of the associated atomic pair distances, depending on whether the newly occupied states are antibonding or bonding states, respectively. The geometric constraints between different bonds represented by the Poisson ratio can bring together different tendencies from different atomic pairs, thus forming a complex intriguing dynamic picture depending on the intensity of the excitation. Furthermore, we also find that phonons don't play a primary role, but can assist the phase transition. These findings imply that one can control the structural phase transitions by selectively exciting photocarriers into designated atomic states using appropriate photon sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Fluctuation-induced interactions and the spin-glass transition in Fe 2 TiO 5

In this work, we investigate the spin-glass transition in the strongly frustrated well-known compound Fe 2 TiO 5 . A remarkable feature of this transition, widely discussed in the literature, is its anisotropic properties: The transition manifests itself in the magnetic susceptibly only along one axis, despite Fe 3 + d 5 spins having no orbital component. We demonstrate, using neutron scattering, that below the transition temperature T g = 55 K, Fe 2 TiO 5 develops nanoscale surfboard-shaped antiferromagnetic regions in which the Fe 3 + spins are aligned perpendicular to the axis which exhibits freezing. We show that the glass transition may result from the freezing of transverse fluctuations of the magnetization of these regions and we develop a mean-field replica theory of such a transition, revealing a type of magnetic van der Waals effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Paradigm for approaching the forbidden phase transition in the one-dimensional Ising model at fixed finite temperature: Single chain in a magnetic field

In a previous paper, the forbidden spontaneous phase transition in the one-dimensional Ising model was found to be approachable arbitrarily closely in decorated ladders by ultra-narrow phase crossover (UNPC) at a given finite temperature T 0 with the crossover width 2δT reduced exponentially, which resemble a genuine first-order transition with large latent heat. Here, I reveal that the forbidden phase transition can be approached at fixed T 0 as well in decorated single-chain Ising models in the presence of a magnetic field, in which T 0 is determined by the interactions involving only the decorated parts and the magnetic field, while 2δT is independently, exponentially reduced (δT = 0 means a genuine transition) by restoring the ferromagnetic interaction between the ordinary spins on the chain backbone-which was neglected in the previous studies of pseudo-transition-thus manifesting that this asymptoticity to the forbidden transition is essentially the buildup of coherence in preformed crossover of local states. Furthermore, I show that the UNPC can be realized even in the absence of the conventional geometric frustration because the magnetic field itself can induce previously unnoticed hidden spin frustration. In conclusion, these findings make the doors wide open to the engineering and utilization of UNPC as a new paradigm for exploring exotic phenomena and 1D device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Large magnetoresistance and first-order phase transition in antiferromagnetic single-crystalline EuAg 4 Sb 2

Here, we present the results of a thorough investigation of the physical properties of EuAg 4 Sb 2 single crystals using magnetization, heat capacity, and electrical resistivity measurements. High-quality single crystals, which crystallize in a trigonal structure with space group 𝑅⁢$\bar{3}$𝑚, were grown using a conventional flux method. Temperature-dependent magnetization measurements along different crystallographic orientations confirm two antiferromagnetic phase transitions around 𝑇 𝑁⁢1 = 10.5K and 𝑇 𝑁⁢2 = 7.5K. Isothermal magnetization data exhibit several metamagnetic transitions below these transition temperatures. Antiferromagnetic phase transitions in EuAg 4 Sb 2 are further confirmed by two sharp peaks in the temperature-dependent heat capacity data at 𝑇 𝑁⁢1 and 𝑇 𝑁⁢2 , which shift to lower temperature in the presence of an external magnetic field. Our systematic heat capacity measurements utilizing a long-pulse and single-slope analysis technique allow us to detect a first-order phase transition in EuAg 4 Sb 2 at 7.5 K. The temperature-dependent electrical resistivity data also manifest two features associated with magnetic order. The magnetoresistance exhibits a broad hump due to a field-induced metamagnetic transition. Remarkably, the magnetoresistance keeps increasing without showing any tendency to saturate as the applied magnetic field increases, and it reaches ∼20 000% at 1.6 K and 60 T. At high magnetic fields, several magnetic quantum oscillations are observed, indicating a complex Fermi surface. A large negative magnetoresistance of about −55% is also observed near 𝑇 𝑁⁢1 . Moreover, the 𝐻−𝑇 phase diagram constructed using magnetization, heat capacity, and magnetotransport data indicates complex magnetic behavior in EuAg 4 Sb 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-order preemptive Ising-nematic transition in K5Fe4Ag6Te10

Employing inelastic x-ray scattering and neutron scattering techniques, we observed nematic and magnetic phase transitions with distinct characters in K5Fe4Ag6Te10. Upon cooling, the nematic order undergoes a strongly first-order phase transition followed by a magnetic transition at TN≈34.7K that is consistent with a second-order transition. The temperature difference between these two phase transitions is ∼1.0(8) K. The observed phenomenon can be attributed to a distinctive first-order preemptive Ising-nematic transition, a characteristic unique to a quasi-two-dimensional scenario marked by strong out-of-plane spatial anisotropy due to weak coupling. Our studies establish K5Fe4Ag6Te10 as the first material in the family of iron pnictides and chalcogenides that possesses a nematic tricritical point preceding the magnetic one upon decreasing nematic coupling.

Giles-Donovan, N↗
DOE OSTI2018

Collapse of the Kondo state and ferromagnetic quantum phase transition in YbFe 2 Zn 20

Here, we present the electrical resistivity data under application of pressures up to ~26 GPa and down to 50 mK on YbFe 2 Zn 20 . We find a pressure induced magnetic phase transition with an onset at p c = 18.2±0.8 GPa. At ambient pressure, YbFe 2 Zn 20 manifests a heavy fermion, nonmagnetic ground state and the Fermi liquid behavior at low temperatures. As pressure is increased, the power law exponent in resistivity, n, deviates significantly from Fermi liquid behavior and tends to saturate with n = 1 near p c . A pronounced resistivity maximum T max , which scales with the Kondo temperature, is observed. T max decreases with increasing pressure and flattened out near pc indicating the suppression of Kondo exchange interaction. For p > p c , T max shows a sudden upward shift, most likely becoming associated with crystal electric field scattering. Application of magnetic field for p > p c broadens the transition and shifts it toward the higher temperature, which is a typical behavior of a transition towards a ferromagnetic state, or a state with a significant ferromagnetic component. The magnetic transition appears to abruptly develop above pc, suggesting probable first-order (with changing pressure) nature of the transition; once stabilized, the ordering temperature does not depend on pressure up to ~26 GPa. Taken as a whole, these data suggest that YbFe 2 Zn 20 has a quantum phase transition at p c = 18.2 GPa associated with the avoided quantum criticality in metallic ferromagnets.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Detectability of QCD phase transitions in binary neutron star mergers: Bayesian inference with the next generation gravitational wave detectors

We study the detectability of postmerger QCD phase transitions in neutron star binaries with next-generation gravitational-wave detectors Cosmic Explorer and Einstein Telescope. We perform numerical relativity simulations of neutron star mergers with equations of state that include a quark deconfinement phase transition through either a Gibbs or Maxwell construction. These are followed by Bayesian parameter estimation of the associated gravitational-wave signals using the nrpmw waveform model, with priors inferred from the analysis of the inspiral signal. We assess the ability of the model to measure the postmerger peak frequency $f$$^{peak}_{2}$ and identify aspects that should be improved in the model. We show that, even at postmerger signal to noise ratios as low as 10, the model can distinguish (at the 90% level) $f$$^{peak}_{2}$ between binaries with and without a phase transition in most cases. Phase-transition induced deviations in the $f$$^{peak}_{2}$ from the predictions of equation-of-state insensitive relations can also be detected if they exceed 1.6⁢σ. Our results suggest that next-generation gravitational wave detectors can measure phase transition effects in binary neutron star mergers. Furthermore, unless the phase transition is “strong,” disentangling it from other hadronic physics uncertainties will require significant theory improvements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Order-Disorder Transitions in ( Ca x Sr 1 - x ) 3 Rh 4 Sn 13

The classification of structural phase transitions as displacive or order-disorder in character is usually based on spectroscopic data above the transition. Here, we use single crystal x-ray diffraction to investigate structural correlations in the quasiskutterudites, (Ca x Sr 1-x ) 3 Rh 4 Sn 13 , which have a quantum phase transition at x ~ 0.9. Three-dimensional pair distribution functions show that the amplitudes of local atomic displacements are temperature independent below the transition and persist to well above the transition, a signature of order-disorder behavior. The implications for the associated electronic transitions are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Structural features of solid-solid phase transitions and lattice dynamics in U 3 O 8

Triuranium octoxide (U 3 O 8 ) undergoes an orthorhombic to hexagonal structural phase transition near Ts=305°C, and a separate nonstructural phase transition at Tc=210°C. The later transition has previously been associated with temperature-induced fluctuations in the uranium oxidation state. A discontinuity in the slope of electrical conductivity versus temperature measurement at 210°C has supported this idea. The orthorhombic phase has three crystallographic sites in two distinct oxidation configurations [2 U(V) and 1 U(VI)], whereas the hexagonal phase has one distinct uranium site. High-resolution x-ray diffraction measurements eliminate the possibility of superlattice Bragg reflections to less than 0.2 e - scattering power and U 3 O 8 is not metallic; consequently, the presence of oxidation fluctuations is required for charge balancing. Interestingly, the order-to-disorder transition occurs at a much lower temperature than the structural transition. Using temperature-dependent x-ray diffraction and Raman spectroscopy, we show anisotropic lattice expansion in the in-plane b and c lattice constants. A specific discontinuity in the temperature derivatives of the b and c lattice constants are the first reported structural signatures of the order-to-disorder transition, suggestive of a change in local U–O coordination. Phonon frequencies of U 3 O 8 measured by Raman spectroscopy show significant temperature-dependent dynamics. Redshifting of several modes between 40 and 300°C cannot be explained by unit cell expansion alone because the unit cell volume decreases in this region. Instead, we show that phonon frequencies are highly correlated with the anisotropic lattice expansion/contraction along specific crystallographic directions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Second‐order‐transition like characteristic contributes to strain temperature stability in (K, Na)NbO 3 ‐based materials

Abstract High strain and good temperature stability are contradictory properties in (K, Na)NbO 3 (KNN)‐based materials. Herein, good temperature stability with high strain is obtained in a multiphase coexistent [ie, orthorhombic‐tetragonal (O‐T) and rhombohedral‐orthorhombic‐tetragonal (R‐O‐T)] KNN. A second‐order transition‐like characteristic should contribute to the temperature stability, in which an intrinsic lattice structure forms a bridge between them. The observed second‐order transition‐like characteristic is due to the reduced discrepancy among different lattice symmetries and a broadened temperature region for the phase transition. These integrated factors can slow the latent heat in a first‐order transition and extend it over a wide temperature region, thereby exhibiting second‐order transition‐like behavior. Correspondingly, the abrupt increase in strain near the phase transition temperature significantly slows. In addition, the appearance of pure tetragonal symmetry ( P 4 mm ) is deferred to a much higher temperature than T O‐T , in which the strain will inevitably decrease. As a result, good temperature stability with a high strain response can be realized in multiphase coexistent KNN materials, including d 33 *=448 pm/V, ‐27.5%≤fluctuation≤4.2% for O‐T, and d 33 *=446 pm/V, ‐17.5%≤fluctuation≤7.6% for R‐O‐T, over the whole temperature range 25 °C‐190 °C.

Liu, Gang↗
DOE OSTI2021

The best of both worlds – entering the nursing profession with support of a transition programme

Abstract Background Transition into clinical practice for newly graduated nurses is a difficult time, with high stress levels defined by a demanding period of personal and professional acclimatisation. Transitions are complicated and multi‐dimensional, and to understand this process, it is crucial to identify the factors that facilitate or stand in the way of a healthy transition. Aim The phenomenological study aimed to describe newly graduated nurses’ expectations of transitioning into the nursing profession at the start of a clinical nursing introduction programme, including education, supervision, and critical reflection with peers. Method The study was based on seven group interviews with newly graduated nurses. The interviews utilised open‐ended and follow‐up questions and were carried out as a dialogue to enable reflection on the phenomenon of interest. This was explored and illuminated using the reflective lifeworld research approach, based on phenomenological epistemology. Findings “Expectations of transition into the nursing profession via the Clinical Nursing Introduction Programme” is signified by an oscillating movement between uncertainty, security, challenge, and growth on the threshold of a new identity. The phenomenon is constituted by the courage to grow, responsibility and fear, belonging and vulnerability, and support and challenge. Conclusion Transitioning into the nursing profession via the Clinical Nursing Introduction Programme means having the best of both worlds. Newly graduated nurses have the opportunity to receive education and structured support at the same time as they work independently in clinical practice.

Berglund, Mia↗
DOE OSTI2019

Analysis of the Transition Time between the Space-Charge-Limited and Inverse Regimes

Accumulation of cold ions trapped within a space-charge-limited sheath collapses the sheath, causing a transition to the inverse sheath mode. A driving mechanism creating trapped ions is charge-exchange collisions which occur between fast ions and cold neutrals. Due to the complex nature of the temporally evolving sheath, it is difficult to predict how long the transition takes. Depending on the properties of the plasma, emitted electrons, and neutrals, the time scale can range from microseconds to hours. For experimental situations, it is important to understand whether the sheath will transition to an inverse mode within the observation time allotted. We establish a theoretical basis for defining transition time of the sheath in terms of plasma properties. Calculations include an analytical approximation for the length of the virtual cathode, the amount of charged particles in each layer of the space-charge-limited sheath, and a time for its transition to the inverse sheath. The theoretical model is then compared to 1D kinetic simulations of a space-charge-limited sheath with charge-exchange collisions present. The results are applied to estimate transition time scales for applications in laboratory plasma experiments, the lunar sheath, and tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

ZEB1 insufficiency causes corneal endothelial cell state transition and altered cellular processing

The zinc finger e-box binding homeobox 1 (ZEB1) transcription factor is a master regulator of the epithelial to mesenchymal transition (EMT), and of the reverse mesenchymal to epithelial transition (MET) processes. ZEB1 plays an integral role in mediating cell state transitions during cell lineage specification, wound healing and disease. EMT/MET are characterized by distinct changes in molecular and cellular phenotype that are generally context-independent. Posterior polymorphous corneal dystrophy (PPCD), associated with ZEB1 insufficiency, provides a new biological context in which to understand and evaluate the classic EMT/MET paradigm. PPCD is characterized by a cadherin-switch and transition to an epithelial-like transcriptomic and cellular phenotype, which we study in a cell-based model of PPCD generated using CRISPR-Cas9-mediated ZEB1 knockout in corneal endothelial cells (CEnCs). Transcriptomic and functional studies support the hypothesis that CEnC undergo a MET-like transition in PPCD, termed endothelial to epithelial transition (EnET), and lead to the conclusion that EnET may be considered a corollary to the classic EMT/MET paradigm.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Third integer resonant extraction transit time simulation studies

In this work, we present the investigation of transit time of particles in the non-linear third-integer resonant extraction process. Transit time is defined as the number of turns a particle takes to get extracted once it is in the unstable region in the phase space, i.e., outside the triangular separatrix in case of third-integer resonance. The study of transit time is important because transit time directly contributes to the beam response time during resonant extraction and thus knowing it apriori would be practically useful in designing of the extraction system. In this work, we shall investigate the analytical derivation of the transit time of particles (to the first order Kobayashi Hamiltonian) in different parts of the phase space distribution and compare against the analytical results. We also compare the simulation result of the transit time of particles (with higher statistics) for the static as well as dynamic extraction conditions cases, particularly in the context of resonant extraction parameters for Mu2e experiment at Fermilab.

Narayanan, Aakaash [Fermilab]↗
DOE OSTI2023

Measurement-induced entanglement phase transitions in variational quantum circuits

Variational quantum algorithms (VQAs), which classically optimize a parametrized quantum circuit to solve a computational task, promise to advance our understanding of quantum many-body systems and improve machine learning algorithms using near-term quantum computers. Prominent challenges associated with this family of quantum-classical hybrid algorithms are the control of quantum entanglement and quantum gradients linked to their classical optimization. Known as the barren plateau phenomenon, these quantum gradients may rapidly vanish in the presence of volume-law entanglement growth, which poses a serious obstacle to the practical utility of VQAs. Inspired by recent studies of measurement-induced entanglement transition in random circuits, we investigate the entanglement transition in variational quantum circuits endowed with intermediate projective measurements. Considering the Hamiltonian Variational Ansatz (HVA) for the XXZ model and the Hardware Efficient Ansatz (HEA), we observe a measurement-induced entanglement transition from volume-law to area-law with increasing measurement rate. Moreover, we provide evidence that the transition belongs to the same universality class of random unitary circuits. Importantly, the transition coincides with a “landscape transition” from severe to mild/no barren plateaus in the classical optimization. Our work may provide an avenue for improving the trainability of quantum circuits by incorporating intermediate measurement protocols in currently available quantum hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Density Functional Theory Applied to Transition Metal Elements and binaries: Development Application and Results of the V-DM/16 Test Set

Density functional theory (DFT) is undergoing a shift from a descriptive to a predictive tool in the field of solid state physics, heralded by a spike in “high-throughput” studies. However, methods to rigorously evaluate the validity and accuracy of these studies is lacking, raising serious questions when simulation and experiment disagree. In response, we have developed the V-DM/16 test set, designed to evaluate the experimental accuracy of DFT’s various implementations for pe riodic transition metal solids. Our test set evaluates 26 transition metal elements and 80 transition metal alloys across three physical observables: lattice constants, elastic coefficients, and formation energy of alloys. Whether or not a functional can accurately evaluate the formation energy offers key insights into whether the relevant physics are being captured in a simulation, an especially impor tant question in transition metals where active d-electrons can thwart the accuracy of an otherwise well-performing functional. Our test set captures a wide variety of cases where the unique physics present in transition metal binaries can undermine the effectiveness of “traditional” functionals. By application of the V/DM-16 test set, we aim to better characterize the performance of existing functionals on transition metals, and to offer a new tool to rigorously evaluate the performance of new functionals in the future.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Time-Resolved Spectroscopy of Insulator-Metal Transitions: Exploring Low-Energy Dynamics in Strongly Correlated Systems. Final Report

Transition metal oxides (TMOs) have attracted much attention in recent years. The strong coupling between charge, spin, and orbital degrees of freedom creates novel functional properties. The research at the interplay between ferromagnetism, ferroelectricity and conductivity provides a promising way to the development of future spintronic devices. The interface characterization of multifunctional oxide heterostructures is crucial to understand deeply the magnetic response, spin injection and spin transport. In year one, we characterized optically the magnetic property with the method of magnetization-induced second-harmonic generation (MSHG), which is a sensitive technique to selectively probe the interface where the spatial inversion symmetry is broken. The interface of n-type BaTiO 3 (BTO)/La 0.67 Sr 0.33 MnO 3 (LSMO) forms a Schottky barrier and displays a good diode effect. By applying an external electric field across the sample, we observe the magnetoelectric (ME) coupling effect to modulate the interface magnetization. The voltage dependent magnetic contrast sharply vanishes at positive voltage (applied to LSMO contact) and reveals a ferromagnetic (FM)-to- antiferromagnetic (AFM) transition occurring at the interface, while the magneto-optic Kerr effect (MOKE) indicates that the bulk property is not affected. The strain mediated mechanism and ferroelectric (FE) polarization induced charge medicated mechanism are both discussed, but they do not play an important role in the observed magnetization transition. A new mechanism is proposed - the injected minority spins through strong Hund's interaction with the local magnetic moments at positive voltage weaken the double-exchange interaction of nearby Mn e g electrons, thereby reducing the ferromagnetic (FM) ordering. The dominant superexchange interaction of localized t 2g electrons finally leads to the AFM configuration. By reducing the electron carrier concentration of BTO, a positive voltage shift of the transition is observed. The oxygen richer sample with lower carrier concentration requires a higher voltage to increase the hole doping level of LSMO to induce the interfacial AFM phase. By inserting a thin (1nm) La 0.5 Ca 0.5 MnO 3 layer between BTO and LSMO, the interface magnetic response from LSMO is enhanced. In year two, a non-multiferroic heterostructure SrTiO 3 (STO)/ La 0.5 Ca 0.5 MnO 3 (LCMO)/La 0.67 Sr 0.33 MnO 3 (LSMO) was studied. In this system, the interface FM-AFM transition is observed at negative voltage. The STO layer may act as a hole-donating layer, which induces the hole transfer to LSMO making it overdoped, while the LCMO interlayer at the 0.5 hole doping level displays complicated CE type AFM phase. Thus the AFM phase is dominant at the interface and electron accumulation is required to induce the FM phase by applying a negative voltage. For oxygen rich sample, the magnetic MSHG loop reappears at high positive voltage (around +2.5 V). At high doping level (x > 0.5), LSMO exhibits A-type AFM order, consisting of AFM superexchange coupling between adjacent layers and intralayer FM double-exchange coupling. The less tensile strain of STO and LSMO due to a smaller lattice mismatch as compared to BTO would result in a weaker interlayer coupling . Thus, interfacial A-type AFM order can occur in STO/LCMO/LSMO heterostructure at high hole doping concentration. The study of ME coupling of multifunctional oxide heterostructures is definitely important to the development and performance of future spintronic devices. The results presented here regarding the interfacial magnetic transition controlled by an external electric field offer some new perspective to study the spin transport of magnetic tunnel junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Dimensional Data-Driven Energy Optimization for MultiModal Transit Agencies

Transportation accounts for 28% of the total energy use in the United States and as such, it is responsible for immense environmental impact, including urban air pollution and greenhouse gas emissions, and may pose a severe threat to energy security. As we encourage mode shift from personal vehicles to public transit, it is important to consider that public transit systems still require substantial amounts of energy; for example, public bus transit services in the U.S. are responsible for at least 19.7 million metric tons of CO 2 emission annually. As such it is absolutely crucial that we study the bottlenecks to energy efficiency in public transit and develop new algorithms that can help the public transit agencies, especially those that are still operating mixed fleets, which may consist of Electric vehicles (EVs), hybrids (HEVs), and internal combustion engine vehicles (ICEVs), optimize the operations by deciding which vehicles are assigned to serving which transit trips.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗