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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF 5

Increasing the number of known ferroelectrics requires expanding the chemical design space and mechanisms producing ferroelectricity. To that end, we examine the displacive, noncentrosymmetric-to-centrosymmetric phase transition in the oxyfluoride KNaNbOF 5 using ab initio calculations and Landau theory. Here we predict an intermediate Pnma phase occurs in the transition from the known low- and high-temperature phases, Pna2 1 and Cmcm, respectively, which we subsequently confirm using high-resolution and in situ 19 F magic-angle spinning nuclear magnetic resonance. Using the intermediate structure, we then calculate the monodomain polarization switching barrier in KNaNbOF 5 to be ~ 93 meV per formula unit, comparable to existing ferroelectrics. The reversal of the polarization is due to uncompensated antipolar displacements of oxygen and fluorine and does not require oxygen and fluorine site exchange as in other nonswitchable heteroanionic materials, which makes KNaNbOF 5 a viable oxyfluoride for a switchable electric polarization.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Long-Time Variation of Magnetic Structure in (Pr x La 1-x )Co 2 Si 2 : Coexistence of Slow and Fast Processes in Magnetic Phase Transition

In this paper, long-time variations of the magnetic structure in PrCo 2 Si 2 and (Pr 0.98 La 0.02 )Co 2 Si 2 were studied by magnetization and time-resolved neutron scattering measurements. The amplitudes of magnetic Bragg peaks showed marked time variations after cooling or heating across the magnetic transition temperature T 1 between two different antiferromagnetic phases. However, the amplitude of the time variation decreased rapidly with increasing distance from T 1 . Finally, we analyzed the results on the basis of a phase transition model that includes the coexistence of fast and slow processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Bi-directional tuning of thermal transport in SrCoO x with electrochemically induced phase transitions

Unlike the wide-ranging dynamic control of electrical conductivity, there does not exist an analogous ability to tune thermal conductivity by means of electric potential. The traditional picture assumes that atoms inserted into a material’s lattice act purely as a source of scattering for thermal carriers, which can only reduce thermal conductivity. In contrast, here we show that the electrochemical control of oxygen and proton concentration in an oxide provides a new ability to bi-directionally control thermal conductivity. On electrochemically oxygenating the brownmillerite SrCoO 2.5 to the perovskite SrCoO 3–δ , the thermal conductivity increases by a factor of 2.5, whereas protonating it to form hydrogenated SrCoO 2.5 effectively reduces the thermal conductivity by a factor of four. This bi-directional tuning of thermal conductivity across a nearly 10 ± 4-fold range at room temperature is achieved by using ionic liquid gating to trigger the ‘tri-state’ phase transitions in a single device. We elucidated the effects of these anionic and cationic species, and the resultant changes in lattice constants and lattice symmetry on thermal conductivity by combining chemical and structural information from X-ray absorption spectroscopy with thermoreflectance thermal conductivity measurements and ab initio calculations. This ability to control multiple ion types, multiple phase transitions and electronic conductivity that spans metallic through to insulating behaviour in oxides by electrical means provides a new framework for tuning thermal transport over a wide range.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intercalation as a versatile tool for fabrication, property tuning, and phase transitions in 2D materials

Recent advances in two-dimensional (2D) materials have led to the renewed interest in intercalation as a powerful fabrication and processing tool. Intercalation is an effective method of modifying the interlayer interactions, doping 2D materials, modifying their electronic structure or even converting them into starkly different new structures or phases. Herein, we discuss different methods of intercalation and provide a comprehensive review of various roles and applications of intercalation in next-generation energy storage, optoelectronics, thermoelectrics, catalysis, etc. The recent progress in intercalation effects on crystal structure and structural phase transitions, including the emergence of quantum phases are also reviewed.

2D materials↗
DOE OSTI2017

Phase-transition Theory of Kerr Black Holes in the Electromagnetic Field

For a Kerr black hole (KBH) with spin J and mass M in a steady electromagnetic field, a special Wald vacuum solution (WVS) has been found in the case of the no-source uniform field. For WVS, the Meissner effect (ME) occurs only in the the extreme KBH, where M{sup 2}/J = 1, in this case, the magnetic field is totally excluded from the event horizon (EH) of KBH. However, WVS does not consider the Hawking radiation (HR) but treats KBH as an absolutely black body. If HR is added , researchers believe that the condition is not so restricted and it is possible for ME to occur in the less-extreme case. How less is the “less-extreme case”? This paper tries to answer this question. Since the Hawking temperature T{sub H} of KBH defined by HR is proportional to the surface gravity κ at the EH, this question is actually about the so-called existence/non-existence of ME (ME/NME) or superconducting phase transition. In this paper, we study the connection between the superconductivity of KBH-EH and the existence of Weyl fermion. Using thermodynamic formulas and the KBH state equation, we prove that the inherent-parameter condition for ME to occur is M{sup 2}/J⩽ϵ{sub c}=1.5 in force-free fields whether it be in the simple axisymmetric vacuum zero source case or in the non-zero source case, which can be described by the nonlinear Grad–Shafranov equation. We suggest that this is a second-order phase transition and calculate the critical exponents δ = 1 and η = 1/2 for the specific heat diverging at constant J.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗
DOE OSTI2020

Thermophysical properties and reversible phase transitions in yttrium hydride

In this study, the thermophysical properties of yttrium hydrides were investigated as a function of temperature (room temperature [RT] to 700°C) and hydrogen concentration (H/Y ratio ranges from 1.52 to 1.93). The results indicate that at the temperatures below 300°C, the hydrogen content did not have a significant influence on the thermal expansion, while the specific heat capacity, the thermal diffusivity, and the calculated thermal conductivity were slightly higher for the larger H/Y ratio. Between 300°C and 700°C, a reversible second-order endothermic transition in all measured thermal properties was observed. It was also found that the onset temperatures of the observed transition varied, with the composition having inverse dependence on the hydrogen content. The phase transition from ( α - Y + δ -YH x ) mixed phase to the δ -YH x single phase was excluded from the main contributors to the observed transition. An attempt was made to explain the behavior of the thermophysical properties at higher temperatures by considering the order–disorder transition as a result of hydrogen redistribution.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Quench in the 1D Bose-Hubbard model: Topological defects and excitations from the Kosterlitz-Thouless phase transition dynamics

Kibble-Zurek mechanism (KZM) uses critical scaling to predict density of topological defects and other excitations created in second order phase transitions. We point out that simply inserting asymptotic critical exponents deduced from the immediate vicinity of the critical point to obtain predictions can lead to results that are inconsistent with a more careful KZM analysis based on causality – on the comparison of the relaxation time of the order parameter with the ‘‘time distance’’ from the critical point. As a result, scaling of quench-generated excitations with quench rates can exhibit behavior that is locally (i.e., in the neighborhood of any given quench rate) well approximated by the power law, but with exponents that depend on that rate, and that are quite different from the naive prediction based on the critical exponents relevant for asymptotically long quench times. Kosterlitz-Thouless scaling (that governs e.g. Mott insulator to superfluid transition in the Bose-Hubbard model in one dimension) is investigated as an example of this phenomenon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Field-induced magnetic phase transitions and the resultant giant anomalous Hall effect in the antiferromagnetic half-Heusler compound DyPtBi

We report field-induced magnetic phase transitions and transport properties of antiferromagnetic DyPtBi. We show that DyPtBi hosts a delicate balance between two different magnetic ground states, which can be controlled by a moderate magnetic field. Furthermore, it exhibits giant anomalous Hall effect (σ A = 1540 Ω –1 cm –1 , θ AHE = 24%) in a field-induced type-I spin structure, presumably attributed to the enhanced Berry curvature associated with avoided band crossings near the Fermi energy and/or nonzero spin chirality. As a result, the latter mechanism points DyPtBi towards a rare potential realization of anomalous Hall effect in an antiferromagnet with face-centered-cubic lattice that was proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Phase transition energetics-based mass loss modeling of chondritic Near Earth Objects

Mitigating potentially hazardous asteroids relies on accurate knowledge of their composition and critical physical characteristics such as shape and mass. Ground-based observatories and sample return missions in recent years have focused on such characterization to track Near Earth Objects. Historically, entry speeds of asteroids or mass change due to break-up/airburst have been considered in risk assessment studies as critical parameters. To this effect, most hydrocode simulations that consider energy deposition techniques rely on gross meteor modeling with simplistic spherical shapes while neglecting heat of ablation considerations. This is the general approach for fragment-cloud, pancake and hybrid fragmentation models. Alternatively, aerothermal fragmentation modeling that accounts for meteoritic shape change have typically focused on environmental modeling to understand break-up points primarily due to radiative heating. A physics-based risk assessment could benefit by modeling the environment and material response of typical meteoroidal materials as precursors to fragmentation. A greater focus on the material response to applied environmental heating will be emphasized here. This work presents a forward analysis of thermal and material response of stony meteorites by ac-counting for mass loss and shape change effects through a boundary layer formalism. This allows for simulations starting from simplistic shapes that could eventually lead to alterations in contours due to ablation. These effects would be characterized through phase transitions of the surface, such as melting and vaporization, in response to aerodynamic heating. Coupled ablation and radiative heating effects have been found to lead to reduced heat transfer coefficients in the computation of meteor mass loss rates. This has the potential to increase ground damage footprints for hazardous impacts. The effort here quantifies the heat transfer coefficient by accounting for ablation assisted by phase transition. The melt and vaporization mediated ablation of chondritic meteors provides essential recession estimates based upon surface environments. The altered mass due to such phenomena would be presented for a H-chondrite meteoritic sample.

Pratibha Raghunandan↗
DOE OSTI2018

Electric-field-tuned topological phase transition in ultrathin Na 3 Bi

The electric-field-induced quantum phase transition from topological to conventional insulator has been proposed as the basis of a topological field effect transistor. In this scheme, 'on' is the ballistic flow of charge and spin along dissipationless edges of a two-dimensional quantum spin Hall insulator, and 'off' is produced by applying an electric field that converts the exotic insulator to a conventional insulator with no conductive channels. Such a topological transistor is promising for low-energy logic circuits, which would necessitate electric-field-switched materials with conventional and topological bandgaps much greater than the thermal energy at room temperature, substantially greater than proposed so far. Topological Dirac semimetals are promising systems in which to look for topological field-effect switching, as they lie at the boundary between conventional and topological phases. Here we use scanning tunnelling microscopy and spectroscopy and angle-resolved photoelectron spectroscopy to show that mono- and bilayer films of the topological Dirac semimetal Na 3 Bi are two-dimensional topological insulators with bulk bandgaps greater than 300 millielectronvolts owing to quantum confinement in the absence of electric field. On application of electric field by doping with potassium or by close approach of the scanning tunnelling microscope tip, the Stark effect completely closes the bandgap and re-opens it as a conventional gap of 90 millielectronvolts. The large bandgaps in both the conventional and quantum spin Hall phases, much greater than the thermal energy at room temperature (25 millielectronvolts), suggest that ultrathin Na 3 Bi is suitable for room-temperature topological transistor operation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Pressure engineering of intertwined phase transitions in lanthanide monopnictide NdSb

Coexistence of non-trivial band topology and intrinsic magnetic order not only leads to emergent phenomena but also allows for the tunability of the exotic properties from different degrees of freedom. By performing transport measurements at synergetic extreme conditions, here we report on pressure engineering of intertwined structural, magnetic, and topological phase transitions in antiferromagnetic Dirac semimetal NdSb. We show that the original antiferromagnetic state is strengthened in the low pressure region while destabilized upon further compression close to the critical pressure when a structural transition from Fm-3m phase to P4/mmm phase takes place at P C ~ 18 GPa, forming a Ger-shaped evolution in response to magnetic field, pressure and temperature. Concomitant with the structural transition, NdSb simultaneously carries on a magnetic transition to the ferromagnetic state. Further, theoretical calculations unravel that the ferromagnetic tetragonal phase presents nontrivial features of Weyl fermions. These findings offer new important insight into the microscopic interplay among lattice, spin, and relativistic fermions in lanthanide monopnictides.

42 ENGINEERING↗
DOE OSTI2025

Dissipative Phase Transition in the Two-Photon Dicke Model

We explore the dissipative phase transition of the two-photon Dicke model, a topic that has garnered significant attention recently. Our analysis reveals that while single-photon loss does not stabilize the intrinsic instability in the model, the inclusion of two-photon loss restores stability, leading to the emergence of superradiant states, which coexist with the normal vacuum states. Using a second-order cumulant expansion for the photons, we derive an analytical description of the system in the thermodynamic limit, which agrees well with the exact calculation results. Additionally, we present the Wigner function for the system, shedding light on the breaking of the 𝑍4 symmetry inherent in the model. These findings offer valuable insights into stabilization mechanisms in open quantum systems and pave the way for exploring complex nonlinear dynamics in two-photon Dicke models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Nonequilibrium structural phase transitions of the vortex lattice in MgB 2

We have studied nonequilibrium phase transitions in the vortex lattice in superconducting MgB2, where metastable states are observed in connection with an intrinsically continuous rotation transition. Using small- angle neutron scattering and a stop-motion technique, we investigated the manner in which the metastable vortex lattice returns to the equilibrium state under the influence of an ac magnetic field. This shows a qualitative difference between the supercooled case which undergoes a discontinuous transition and the superheated case where the transition to the equilibrium state is continuous. In both cases, the transition may be described by an activated process, with an activation barrier that increases as the metastable state is suppressed, as previously reported for the supercooled vortex lattice [Louden et al., Phys. Rev. B 99, 060502(R) (2019).] Separate preparations of superheated metastable vortex lattices with different domain populations showed an identical transition toward the equilibrium state. This provides further evidence that the vortex lattice metastability, and the kinetics associated with the transition to the equilibrium state, is governed by nucleation and growth of domains and the associated domain boundaries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonperturbative phi4 potentials: Phase transitions and light horizons

Data underlying figures in paper "Nonperturbative phi4 potentials: Phase transitions and light horizons". The data are generated by, and can be plotted with, python programs in https://github.com/seanYuanSHI/Phi4 This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the Lawrence Fellowship through LLNL-LDRD Program under Project No. 19-ERD-038. This data set is released under LLNL-MI-823772.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Compression-rate dependence of pressure-induced phase transitions in Bi

Abstract It is qualitatively well known that kinetics related to nucleation and growth can shift apparent phase boundaries from their equilibrium value. In this work, we have measured this effect in Bi using time-resolved X-ray diffraction with unprecedented 0.25 ms time resolution, accurately determining phase transition pressures at compression rates spanning five orders of magnitude (10 –2 –10 3 GPa/s) using the dynamic diamond anvil cell. An over-pressurization of the Bi-III/Bi-V phase boundary is observed at fast compression rates for different sample types and stress states, and the largest over-pressurization that is observed is ΔP = 2.5 GPa. The work presented here paves the way for future studies of transition kinetics at previously inaccessible compression rates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗