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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Structural phase transitions of ionic layered PbFX (X = Cl{sup −}or Br{sup –}) compounds under high pressure

The PbFX (X = Cl{sup –}or Br{sup –}) compounds crystallize in tetragonal structure with space group P4/nmm. High pressure X-ray diffraction studies carried out on PbFCl compound reveals that it undergoes pressure induced structural transitions at ∼18 GPa and ∼38 GPa to orthorhombic and monoclinic (P2{sub 1}/m) phases respectively. Like PbFCl, a similar phase transition from tetragonal to orthorhombic phase is observed in PbFBr at intermediate pressure. These phase transitions seem to be similar to the transitions involving other matlockite structure compounds such as BaFX (X = Cl{sup –}, Br{sup –}or I{sup –}). PbFCl has a larger structural stability range compared to BaFCl and is attributed to the large anisotropic coordination of the Pb{sup 2+} and Cl{sup –}ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Elastic anomalies across phase transitions of praseodymium to 12 GPa

The elastic properties of praseodymium (Pr) were investigated at pressures up to 12 GPa at room temperature using ultrasonic interferometry technique. Softening and discontinuities in compressional (P) and shear (S) wave velocities were observed at around 2.5, 6.5 and 10.5 GPa, which are interpreted as indications of the phase transitions from Pr-I (dhcp) to Pr-II (fcc), Pr-II (fcc) to Pr-III (d-fcc) and Pr-III (d-fcc) to Pr-VII (monoclinic or orthorhombic), respectively. Very small discontinuities in compressibility have been observed across the phase transitions of I-II and II-III of Pr, which are unlikely visible in the X-ray diffraction studies. Finally, a comparison with the elastic behaviors of other lanthanide elements (e.g., Ce and La) suggests that the elastic anomalies associated with these phase transitions are likely to be caused by the 6s-5d electron transfer and the softening of acoustic phonon mode facilitated by decreased atomic distances under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Pressure-induced reversible phase transition on Mo 2 Ga 2 C

The newly carbide α-Mo 2 Ga 2 C with P63/mmc space group presents a unique top-packed Ga double layer structure. Pressure-induced phase transition of Mo 2 Ga 2 C has been investigated by in-situ high-pressure synchrotron radiation X-ray diffraction, Raman spectroscopy combined with diamond anvil cell technique, and first-principle calculations. Both experimental and theoretical results show that a first-order phase transition from P6 3 /mmc to P3¯m1 occurs at ~22 GPa, where the high-pressure phase named β-Mo 2 Ga 2 C has a close-packed Ga double layer zig-zag structure. The isothermal pressure-volume relationship of Mo 2 Ga 2 C is described by the second-order Birch-Murnaghan equation of state, yielding K 0 = 139(2) GPa, K 0 ' = 4(fixed), and V 0 = 144.5(1) Å3 for α-Mo 2 Ga 2 C; K 0 = 187(3) GPa, K 0 ' = 4(fixed), and V 0 = 137.9(2) Å 3 for β-Mo 2 Ga 2 C. The instability caused by the repulsive force between the Ga atoms in the top-packed double-layer under pressure mainly accounts for the phase transition. In conclusion, the newly discovered β-Mo 2 Ga 2 C reveals that the MAX-like M 2 A 2 X type ternary compounds with different compositions may form various structures with different space groups.

58 GEOSCIENCES↗
DOE OSTI2024

Stability of the first-order character of phase transition in HoCo 2

HoCo 2 exhibits a giant magnetocaloric (MC) effect at its first-order magnetostructural phase transition around 77 K, and understanding the thermodynamic nature of this transition in response to external magnetic fields is crucial for its MC applications. In this study, we present a comprehensive investigation of specific heat and magnetization measurements of HoCo 2 under varying magnetic fields. The specific heat measurements qualitatively indicate a transformation from first- to second-order behavior of this phase transition at higher magnetic fields. However, analysis of the power-law dependence of the magnetic entropy change (Δ S M ∝H n ) and the breakdown of universal behavior in the temperature dependence of Δ S M suggest that the first-order nature remains intact, even up to 7 T. This stability of the first-order nature is further manifested through the distinctive non-linear behavior of modified Arrott plots, with a negative slope in the 6–7 T range.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Kaluza-Klein towers in the early universe: Phase transitions, relic abundances, and applications to axion cosmology

We study the early-universe cosmology of a Kaluza-Klein (KK) tower of scalar fields in the presence of a mass-generating phase transition, focusing on the time development of the total tower energy density (or relic abundance) as well as its distribution across the different KK modes. We find that both of these features are extremely sensitive to the details of the phase transition and can behave in a variety of ways significant for late-time cosmology. In particular, we find that the interplay between the temporal properties of the phase transition and the mixing it generates are responsible for both enhancements and suppressions in the late-time abundances, sometimes by many orders of magnitude. We map out the complete model parameter space and determine where traditional analytical approximations are valid and where they fail. In the latter cases we also provide new analytical approximations which successfully model our results. Finally, we apply this machinery to the example of an axion-like field in the bulk, mapping these phenomena over an enlarged axion parameter space that extends beyond that accessible to standard treatments. An important by-product of our analysis is the development of an alternate “UV-based” effective truncation of KK theories which has a number of interesting theoretical properties that distinguish it from the more traditional “IR-based” truncation typically used in the extra-dimension literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Structural phase transition and electronic properties in samarium chalcogenides

The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Photoinduced, reversible phase transitions in all-inorganic perovskite nanocrystals

Significant interest exists in lead trihalides that present the perovskite structure owing to their demonstrated potential in photovoltaic, lasing, and display applications. These materials are also notable for their unusual phase behavior often displaying easily accessible phase transitions. In this work, time-resolved X-ray diffraction, performed on perovskite cesium lead bromide nanocrystals, maps the lattice response to controlled excitation fluence. These nanocrystals undergo a reversible, photoinduced orthorhombic-to-cubic phase transition which is discernible at fluences greater than 0.34 mJ cm -2 through the loss of orthorhombic features and shifting of high-symmetry peaks. This transition recovers on the timescale of 510 ± 100 ps. A reversible crystalline-to-amorphous transition, observable through loss of Bragg diffraction intensity, occurs at higher fluences (greater than 2.5 mJ cm -2 ). These results demonstrate that light-driven phase transitions occur in perovskite materials, which will impact optoelectronic applications and enable the manipulation of non-equilibrium phase characteristics of the broad perovskite material class.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

In-Situ Observation of the Continuous Phase Transition in Determining the High Thermoelectric Performance of Polycrystalline Sn 0.98 Se

Here, we report a comprehensive in-situ phase-change study on polycrystalline Sn 0.98 Se via high-temperature X-ray diffraction and in-situ high-voltage transmission electron microscopy from room temperature to 843 K. The results clearly demonstrate a continuous phase transition from Pnma to Cmcm starting from 573 to 843 K, rather than a sudden transition at 800 K. We also find that the thermal-conductivity rise at high temperature after the phase transition, as commonly seen in pristine SnSe, does not occur in Sn 0.98 Se, leading to a high thermoelectric figure of merit. Density functional theory calculations reveal the origin to be the suppression of bipolar thermal conduction in the Cmcm phase of Sn 0.98 Se due to the enlarged bandgap. This work fills the gap of in-situ characterization on polycrystalline Sn 0.98 Se and provides new insights into the outstanding thermoelectric performance of polycrystalline Sn 0.98 Se.

Band structure↗
DOE OSTI2016

Extragalactic magnetic fields unlikely generated at the electroweak phase transition

In this paper we show that magnetic fields generated at the electroweak phase transition are most likely too weak to explain the void magnetic fields apparently observed today unless they have considerable helicity. We show that, in the simplest estimates, the helicity naturally produced in conjunction with the baryon asymmetry is too small to explain observations, which require a helicity fraction at least of order 10{sup −14}–10{sup −10} depending on the void fields constraint used. Therefore new mechanisms to generate primordial helicity are required if magnetic fields generated during the electroweak phase transition should explain the extragalactic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A Novel In-situ Electrochemical Cell for Neutron Diffraction Studies of Phase Transitions in Small Volume Electrodes of Li-ion Batteries

The design and performance of a novel in-situ electrochemical cell that greatly facilitates the neutron diffraction study of complex phase transitions in small volume electrodes of Li-ion cells, is presented in this work. Diffraction patterns that are Rietveld-refinable could be obtained simultaneously for all the electrodes, which demonstrates that the cell is best suited to explore electrode phase transitions driven by the lithiation and delithiation processes. This has been facilitated by the use of single crystal (100) Si sheets as casing material and the planar cell configuration, giving improved signal-to-noise ratio relative to other casing materials. The in-situ cell has also been designed for easy assembly and to facilitate rapid experiments. The effectiveness of cell is demonstrated by tracking the neutron diffraction patterns during the charging of graphite/LiCoO2 and graphite/LiMn2O4 cells. It is shown that good quality neutron diffraction data can be obtained and that most of the finer details of the phase transitions, and the associated changes in crystallographic parameters in these electrodes, can be captured.

Vadlamani, Bhaskar S↗
DOE OSTI2018

Baryogenesis via leptonic CP-violating phase transition

Here, we propose a new mechanism to generate a lepton asymmetry based on the vacuum CP-violating phase transition (CPPT). This approach differs from classical thermal leptogenesis as a specific seesaw model, and its UV completion, need not be specified. The lepton asymmetry is generated via the dynamically realised coupling of the Weinberg operator during the phase transition. This mechanism provides a connection with low-energy neutrino observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Investigations on the Origin of Topotactic Phase Transition of LaCoO 3 Thin Films with In Situ XRD and Ambient Pressure Hard X-ray Photoelectron Spectroscopy

With the applications of in situ X-ray diffraction (XRD), electrical I–V measurement, and ambient pressure hard X-ray photoelectron spectroscopy (AP-HAXPES), the characteristics of the topotactic phase transition of LaCoO 3 (LCO) thin films are examined. XRD measurements show clear evidence of structural phase transition (SPT) of the LCO thin films from the perovskite (PV) LaCoO 3 to the brownmillerite (BM) La 2 Co 2 O 5 phases through the intermediate La 3 Co 3 O 8 phase at a temperature of 350 °C under high-vacuum conditions, ~10 –5 mbar. The reverse SPT from BM to PV phases is also found under ambient pressure (>100 mbar) of air near 100 °C. Both observed SPTs in XRD are also identified in the electrical I–V measurements, i.e., the metallic PV phase to the insulating BM phase and vice versa. During the onset of SPTs, the bulk chemical and electronic states of LCO thin films are monitored with AP-HAXPES. The oxidation states in Co 2p spectra indicate that the oxygen vacancies are closely related to the SPT of LCO thin films. Also, the presence of enlarged band gap is observed as the SPT from PV to BM phases takes place, revealing the modified electronic properties of LCO due to the creation of oxygen vacancies. In conclusion, the analysis of valence band structures is further compared to the I–V measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Magnetization reversal and confinement effects across the metamagnetic phase transition in mesoscale FeRh structures

The results of mesoscale confinement on the metamagnetic behavior of lithographically patterned FeRh structures are investigated via Kerr microscopy. Combining the temperature- and field-dependent magnetization reversal of individual sub-micron FeRh structures provides specific phase-transition characteristics of single mesoscale objects. Relaxation of the epitaxial strain caused by patterning lowers the metamagnetic phase transition temperature by more than 15 K upon confining FeRh films below 500 nm in one lateral dimension. We also discuss that the phase transition becomes highly asymmetric when comparing the cooling and heating cycles for 300 nm-wide FeRh structures. The investigation of FeRh under lateral confinement provides an interesting platform to explore emergent metamagnetic phenomena arising from the interplay of the structural, magnetic and electronic degrees of freedom at the mesoscopic length scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Kinetics of HCP-BCC Phase Transition Boundary in Magnesium at High Pressure

Under high pressures, many crystalline metals undergo solid–solid phase transformations. In order to accurately model the behavior of materials under extreme loading conditions, it is essential to understand the kinetics of phase transition. Using molecular dynamics simulations, this work demonstrates the feasibility of characterizing the speeds of a moving phase boundary using atomistic simulations employing a suitable empirical potential for single-crystal magnesium. The model can provide temperature- and tensorial stress-dependent velocity of a moving phase boundary as a rate-limiting contribution to the kinetics of phase transformation in continuum codes. Results demonstrate that a nonlinear interaction exists between plasticity and phase transition, facilitating a jump in the velocity of a moving phase boundary, facilitated by activated plastic deformation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Framework for phase transitions between the Maxwell and Gibbs constructions

By taking the nucleon-to-quark phase transition within a neutron star as an example, we present a thermodynamically consistent method to calculate the equation of state of ambient matter so that transitions that are intermediate to those of the familiar Maxwell and Gibbs constructions can be described. This method does not address the poorly known surface tension between the two phases microscopically (as, for example, in the calculation of the core pasta phases via the Wigner-Seitz approximation) but instead combines the local and global charge neutrality conditions characteristic of the Maxwell and Gibbs constructions, respectively. Overall charge neutrality is achieved by dividing the leptons to those that obey local charge neutrality (Maxwell) and those that maintain global charge neutrality (Gibbs). The equation of state is obtained by using equilibrium constraints derived from minimizing the total energy density. The results of this minimization are then used to calculate neutron star mass-radius curves, tidal deformabilities, equilibrium and adiabatic sound speeds, and nonradial g-mode oscillation frequencies for several intermediate constructions. Various quantities of interest transform smoothly from their Gibbs structures to those of Maxwell as the local-to-total electron ratio η, introduced to mimic the hadron-to-quark interface tension from 0 (Gibbs) to ∞ (Maxwell), is raised from 0 to 1. As a result, a notable exception is the g-mode frequency for the specific case of η = 1 for which a gap appears between the quark and hadronic branches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Effect of phase transitions on the kinetic parameters of polytetrafluoroethylene deformation

The effect of solid-state phase transitions on the kinetic parameters of creep deformation in polytetrafluoroethylene has been studied by differential scanning calorimetry and a laser-interferometric creep rate meter. It has been shown that the deformation activation volumes and the elementary phase transition volume differ from each other by more than an order of magnitude. The crystalline component of this polymer becomes a liquid-crystal phase coexisting with an amorphous phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

QCD-collapsed domain walls: QCD phase transition and gravitational wave spectroscopy

Abstract For a discrete symmetry that is anomalous under QCD, the domain walls produced in the early universe from its spontaneous breaking can naturally annihilate due to QCD instanton effects. The gravitational waves generated from wall annihilation have their amplitude and frequency determined by both the discrete symmetry breaking scale and the QCD scale. The evidence of stochastic gravitational waves at nanohertz observed by pulsar timing array experiments suggests that the discrete-symmetry-breaking scale is around 100 TeV, assuming the domain-wall explanation. The annihilation temperature is about 100 MeV, which could naturally be below the QCD phase transition temperature. We point out that the QCD phase transition within some domains with an effective large QCDθangle could be a first-order one. To derive the phase diagram inθand temperature, we adopt a phenomenological linear sigma model with three quark flavors. The domain-wall explanation for the NANOGrav, EPTA, PPTA and CPTA results hints at a first-order QCD phase transition, which predicts additional gravitational waves at higher frequencies. If the initial formation of domain walls is also a first-order process, this class of domain-wall models predicts an interesting gravitational wave spectroscopy with frequencies spanning more than ten orders of magnitude, from nanohertz to 100 Hz.

Physics↗