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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Phase transitions in Zr at sub-nanosecond time scales

Here solid-solid phase transitions are investigated in Zr thin films using shock compression induced by a short laser pulse (<1 ns). Shock wave profiles are measured at free surfaces for films of different thicknesses (a few micrometers) using chirped-pulse line velocimetry with 10 ps time resolution. Experiments are performed at pressures up to ~50 GPa, which is sufficient to reach the ω and β phases under equilibrium conditions. The shock wave structures are analyzed using a general Lagrangian analysis method, which allows for the calculation of stress–strain paths and assessments of phase transition behavior. In agreement with recent short laser pulse experiments using ultra-fast x-ray diffraction, we do not find any clear evidence of the α–ω transition, though this would be expected from the phase diagram. Instead, we infer a direct transformation to a metastable β-phase at lower shock pressures (<20 GPa) and equilibrium β at higher pressures. Through the velocimetry analysis, we find α–β transformation onset times of less than ~100 ps and completion times of less than ~200 ps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Borderline first-order magnetic phase transition in AlFe 2 B 2

The thermal evolution of lattice parameters coupled with heat capacity data provide insight into tailorable magnetism-structure attributes in the orthorhombic compound AlFe 2 B 2 that was synthesized with and without small additions of gallium. Temperature-dependent X-ray powder diffraction experiments conducted through the magnetic phase transition reveal that the a- and b-parameters of both samples increase with increasing temperature while the c-parameter decreases. While a weak volumetric thermal expansion is noted over a range of temperatures well below and above the magnetic phase transition, anomalous behavior was observed within the phase transition region itself to reveal a magnetostructural phase transition with borderline first-order character in the Ga-modified sample but of more second-order character in the Ga-free sample. It is established that the nearest-neighbor Fe-Fe interatomic distance within the (ab)-plane plays a dominant role in influencing the magneto-functional response of these compounds. The magnetocaloric properties are discussed in the context of temperature-induced changes of the interatomic bonding that are influenced by the hypothesized presence of iron antisite defects in the AlFe 2 B 2 lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Tracking the insulator-to-metal phase transition in VO 2 with few-femtosecond extreme UV transient absorption spectroscopy

We present coulomb correlations can manifest in exotic properties in solids, but how these properties can be accessed and ultimately manipulated in real time is not well understood. The insulator-to-metal phase transition in vanadium dioxide (VO 2 ) is a canonical example of such correlations. Here, few-femtosecond extreme UV transient absorption spectroscopy (FXTAS) at the vanadium M 2,3 edge is used to track the insulator-to-metal phase transition in VO 2 . This technique allows observation of the bulk material in real time, follows the photoexcitation process in both the insulating and metallic phases, probes the subsequent relaxation in the metallic phase, and measures the phase-transition dynamics in the insulating phase. An understanding of the VO 2 absorption spectrum in the extreme UV is developed using atomic cluster model calculations, revealing V 3+ /d 2 character of the vanadium center. We find that the insulator-to-metal phase transition occurs on a timescale of 26 ± 6 fs and leaves the system in a long-lived excited state of the metallic phase, driven by a change in orbital occupation. Potential interpretations based on electronic screening effects and lattice dynamics are discussed. A Mott–Hubbard-type mechanism is favored, as the observed timescales and d 2 nature of the vanadium metal centers are inconsistent with a Peierls driving force. In conclusion, the findings provide a combined experimental and theoretical roadmap for using time-resolved extreme UV spectroscopy to investigate nonequilibrium dynamics in strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mesoscopic Phase Transition Kinetics in Secondary Particles of Electrode-Active Materials in Lithium-Ion Batteries

Many compounds used as battery storage electrodes undergo large composition changes during use that are accompanied by a first-order phase transition. Most studies of these phase transitions have focused on the unit cell to single-crystallite scale, whereas real battery electrodes are typically composed of mesoscopic assemblies of nanocrystallites, for which phase transformation mechanisms are poorly understood. Here in this work, a systematic study is conducted of the potentiostatic (constant driving force) kinetics of phase transition in secondary particles of representative intercalation compounds: LiFePO 4 , LiMn 1–x Fe x PO 4 , and Li 4 Ti 5 O 7 . Storage kinetics are studied as a function of overpotential, material composition, primary particle size, and temperature. We find that in regimes where phase transformation occurs, the results can be self-consistently explained as nucleation and growth kinetics within the framework of the Johnson–Mehl–Avrami–Kolmogorov model. This implies that despite the common secondary particle topology, the electrochemically driven phase transformations occur by nucleation and growth with little apparent resistance to phase propagation across the grain boundaries. Growth appears to be one-dimensional in nature, consistent with a hybrid growth model in which rapid surface propagation is followed by slower growth into particles.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profile and have been used to show that the interlayer interactions in anti-ferroelectric tilted smectics do not extend significantly beyond nearest neighbors. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments wherein the intermolecular coupling is effectively reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the position of the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, several potentially interesting microgravity free film experiments have been identified.

Clark, Noel A.↗
DOE OSTI2011

Pulse control of sudden transition for two qubits in XY spin baths and quantum phase transition

We study the dynamics of two initially correlated qubits coupled to their own separate spin baths modeled by an XY spin chain and find the explicit expression of the quantum discord for the system. A sudden transition is found to exist between classical and quantum decoherence by choosing certain initial states. We show that the sudden transition happens near the critical point, which provides an alternative way to characterize the quantum phase transition. Furthermore, we propose a scheme to prolong the transition time of the quantum discord by applying the bang-bang pulses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Observable CMB B -modes from cosmological phase transitions

A B -mode polarization signal in the cosmic microwave background (CMB) is widely regarded as smoking gun evidence for gravitational waves produced during inflation. Here, we demonstrate that tensor perturbations sourced during noninflationary epochs can yield non-negligible B -mode signals, which can in principle complicate the interpretation of future observational data. As a case study, we consider tensor perturbations sourced in the bubble collision stage of a first-order cosmological phase transition occurring in a secluded dark sector. Although phase transitions arise from causal subhorizon physics, they nevertheless exhibit a white noise power spectrum on superhorizon scales. Power is suppressed on the large scales relevant for CMB B -mode polarization, but it is not necessarily negligible. We show that for appropriately chosen phase transition parameters, the maximal B -mode amplitude can compete with inflationary predictions that can be tested with current and future experiments. These scenarios can be differentiated by performing measurements on multiple angular scales, since the phase transition signal predicts peak power on smaller scales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

High-temperature structural phase transition in the LiCu{sub 2}O{sub 2} multiferroic

The results of thermogravimetric, X-ray diffraction, and electrical studies of LiCu{sub 2}O{sub 2} single crystals in the temperature range 300-1100 K are presented. A reversible first-order phase transition between the orthorhombic and tetragonal phases is found to occur in these single crystals at T = 993 K. A pronounced peak on a differential thermal analysis curve and jumps in the unit cell parameters and the electrical resistivity are detected at the phase-transition temperature. The data on the crystal structure of LiCu{sub 2}O{sub 2} and the phase transition-induced change in the entropy determined in this work are used to conclude that the revealed phase transition is caused by the ordering-disordering of Li{sup +} and Cu{sup 2+} cations in their structural positions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Pressure-induced phase transitions in acentric BaHf(BO{sub 3}){sub 2}

High-pressure Raman scattering studies revealed that BaHf(BO{sub 3}){sub 2} is more compressible than calcite-type orthoborates and calcite, aragonite or dolomite carbonates. It undergoes a first-order reversible pressure-induced phase transition in the 3.9–4.4 GPa pressure range. Second structural change is observed at 9.2 GPa. The intermediate phase is most likely trigonal. However, Raman results suggest increase in the number of distinct BO{sub 3} groups from two in the ambient pressure phase to at least three in the intermediate phase. This intermediate phase is also strongly compressible and strong pressure dependence of the lattice modes proves that the main changes under pressure occur within the layers built from BaO{sub 6} and HfO{sub 6} octahedra. The second phase transition leads most likely to lowering of the trigonal symmetry, as evidenced by significant increase of the number of observed bands. The pressure coefficients of the Raman bands of the high-pressure phase are relatively small, suggesting more dense arrangement of the metal–oxygen polyhedra and BO{sub 3} groups in this phase. It is worth noting that the high-pressure phase was not reached in the second compression experiment up to 10 GPa. This behavior can be most likely attributed to worse hydrostatic conditions of the first experiment. - Graphical abstract: Raman spectra of BaHf(BO{sub 3}){sub 2} recorded at different pressures during compression showing onset of pressure-induced phase transitions. - Highlights: • High-pressure Raman spectra were measured for BaHf(BO{sub 3}){sub 2.} • BaHf(BO{sub 3}){sub 2} undergoes a reversible first-order phase transition at 3.9–4.4 GPa into a trigonal phase. • The intermediate trigonal phase is strongly compressible second structural transformation is observed at 9.2 GPa under non-perfect hydrostatic conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

High Internal Quantum Efficiency Ultraviolet Emission from Phase-Transition Cubic GaN Integrated on Nanopatterned Si(100)

Ultraviolet emission characteristics of cubic (c-) GaN enabled through hexagonal-to-cubic phase transition are reported. Substrate patterning and material growth are shown to affect phase purity and emission characteristics of c-GaN as studied by electron backscatter diffraction, and photo- and cathodoluminescence, respectively. Raman study shows a tensile strain in the c-GaN. Time-resolved photoluminescence reveals c-GaN band edge emission decay time of 11 ps. The ultraviolet emissions from both phases of GaN are linearly polarized in the same direction, which is along the < 11$ \overline{20}\ $ > and < 110 > directions of hexagonal GaN and c-GaN, respectively. Temperature-dependent (5.7 to 280 K) cathodoluminescence studies reveal an internal quantum efficiency of ~29% at room temperature along with intrinsic and extrinsic defect energy levels of ~124 and ~344 meV, respectively, of the phase-transition c-GaN. Using the IQE value and carrier decay lifetime, a radiative lifetime of 38 ps is extracted. Altogether, photonic properties of phase-transition c-GaN and their dependence on substrate patterning and material growth are reported.

42 ENGINEERING↗
NASA NTRS1986

Phase transitions and convection in icy satellites

The effects of solid-solid phase changes on subsolidus convection in the large icy moons of the outer solar system are considered. Phase transitions affect convection via processes that distort the phase change boundary and/or influence buoyancy through thermal expansion. Linear stability analyses are carried out for ice layers with a phase change at the midplane. Two exothermic phase transitions (ice I - ice II, ice VI - ice VIII) and two endothermic transitions (ice I - ice III, ice II - ice V) are considered. For the exothermic cases, the phase change can either impede or enhance whole-layer convection. For the endothermic cases, the phse change always inhibits whole-layer convective overturn and tends to enforce two-layer convection. These results play some constraints on possible models of icy satellite evolution and structure.

Bercovici, D.↗
DOE OSTI2014

Scalar representations in the light of electroweak phase transition and cold dark matter phenomenology

The extension of the standard model's minimal Higgs sector with an inert SU(2){sub L} scalar doublet can provide light dark matter candidate and simultaneously induce a strong phase transition for explaining Baryogenesis. There is however no symmetry reasons to prevent the extension using scalars with higher SU(2){sub L} representations. By making random scans over the models' parameters, we show that in the light of electroweak physics constraints, strong first order electroweak phase transition and the possibility of having sub-TeV cold dark matter candidate the higher representations are rather disfavored compared to the inert doublet. This is done by computing generic perturbativity behavior and impact on electroweak phase transitions of higher representations in comparison with the inert doublet model. Explicit phase transition and cold dark matter phenomenology within the context of the inert triplet and quartet representations are used for detailed illustrations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Vibrational Dynamics and Phase Transitions of Hydrazine to 50 GPa

The high pressure behavior of hydrazine, N 2 H 4 , has been investigated to 50 GPa at room temperature using infrared and Raman spectroscopy to explore pressure induced phase transitions and changes in hydrogen bonding. Three solid–solid phase transitions were detected at 11, 21, and 32 GPa on room temperature compression through dramatic changes in the lattice vibration and N–H stretching regions with increasing pressure in both measurement techniques. The transition to phase IV, which appears at 32 GPa, exhibits increased hydrogen bonding with significant hysteresis, persisting to 9 GPa on decompression. This work presents a detailed analysis of the pressure dependence of mode shifts and calculations of mode Grüneisen parameters as well as a determination of an approximate thermodynamic Grüneisen parameter. We compare these results to the behavior of other small molecular materials such as ammonia and water and explore the evolution of hydrogen bonding in hydrazine toward the symmetrically hydrogen bonded state, which has previously been suggested by theoretical computations.

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

A Reversible Crystallinity-Preserving Phase Transition in Metal–Organic Frameworks: Discovery, Mechanistic Studies, and Potential Applications

We report a quenching-triggered reversible single-crystalto- single-crystal (SC-SC) phase transition was discovered in a metal–organic framework (MOF) PCN-526. During the phase transition, the one-dimensional channel of PCN-526 distorts from square to rectangular in shape while maintaining single crystallinity. Although SC-SC transformations have been frequently observed in MOFs, most reports have focused on describing the resulting structural alterations without shedding light on the mechanism for the transformation. Interestingly, modifying the occupancy or species of metal ions in the extraframework sites, which provides mechanistic insight into the causes for the transformation, can forbid this phase transition. Moreover, as a host scaffold, PCN-526 presents a platform for modulation of the photoluminescence properties by encapsulation of luminescent guest molecules. Through judicious choice of these guest molecules, responsive luminescence caused by SC-SC transformations can be detected, introducing a new strategy for the design of novel luminescent MOF materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization

Here, in this work, the melting phase transitions of Fe n nanoclusters with 10 ≤ n ≤ 100 atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures than core melting. Surface and core melting points and energetic melting points (temperatures of maximum heat capacity, C v ) are calculated for all cluster sizes. Melting properties are found to be strong functions of cluster structure. Cluster sizes with closed-shell structures always have first-order-like phase transitions. Almost one-third of cluster sizes in the analyzed range exhibit second-order-like phase transitions due to the presence of multiple structural configurations close in energy. 1-shell clusters with one to a few more atoms than a neighboring closed-shell structure have very low surface melting points and very high energetic melting points compared to their closed-shell counterparts. In clusters above 50 atoms with certain core structures, melting of the surface before the core was observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Phase transitions in K-doped MoO{sub 2}

K{sub 0.05}MoO{sub 2} has been studied by x-ray and neutron diffractometry, electrical resistivity, magnetization, heat capacity, and thermal expansion measurements. The compound displays two phase transitions, a first-order phase transition near room temperature and a second-order transition near 54 K. Below the transition at 54 K, a weak magnetic anomaly is observed and the electrical resistivity is well described by a power-law temperature dependence with exponent near 0.5. The phase transitions in the K-doped MoO{sub 2} compound have been discussed for the first time using neutron diffraction, high resolution thermal expansion, and heat capacity measurements as a function of temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The chiral phase transition of QED{sub 3} around the critical number of fermion flavors

At zero temperature and density, the nature of the chiral phase transition in QED{sub 3} with N{sub f} massless fermion flavors is investigated. To this end, in Landau gauge, we numerically solve the coupled Dyson–Schwinger equations for the fermion and boson propagator within the bare and simplified Ball–Chiu vertices separately. It is found that, in the bare vertex approximation, the system undergoes a high-order continuous phase transition from the Nambu–Goldstone phase into the Wigner phase when the number of fermion flavors N{sub f} reaches the critical number N{sub f,c}, while the system exhibits a typical characteristic of second-order phase transition for the simplified Ball–Chiu vertex.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The big bang as a result of the first-order phase transition driven by a change of the scalar curvature in an expanding early Universe: The “hyperinflation” scenario

We suggest that the Big Bang could be a result of the first-order phase transition driven by a change in the scalar curvature of the 4D spacetime in an expanding cold Universe filled with a nonlinear scalar field φ and neutral matter with an equation of state p = νε (where p and ε are the pressure and energy density of the matter, respectively). We consider the Lagrangian of a scalar field with nonlinearity φ{sup 4} in a curved spacetime that, along with the term–ξR|φ|{sup 2} quadratic in φ (where ξ is the interaction constant between the scalar and gravitational fields and R is the scalar curvature), contains the term ξRφ{sub 0}(φ + φ{sup +}) linear in φ, where φ{sub 0} is the vacuum mean of the scalar field amplitude. As a consequence, the condition for the existence of extrema of the scalar-field potential energy is reduced to an equation cubic in φ. Provided that ν > 1/3, the scalar curvature R = [κ(3ν–1)ε–4Λ] (where κ and Λ are Einstein’s gravitational and cosmological constants, respectively) decreases with decreasing ε as the Universe expands, and a first-order phase transition in variable “external field” parameter proportional to R occurs at some critical value R{sub c} < 0. Under certain conditions, the critical radius of the early Universe at the point of the first-order phase transition can reach an arbitrary large value, so that this scenario of unrestricted “inflation” of the Universe may be called “hyperinflation.” After the passage through the phase-transition point, the scalar-field potential energy should be rapidly released, which must lead to strong heating of the Universe, playing the role of the Big Bang.

79 ASTRONOMY AND ASTROPHYSICS↗