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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Water induced size and structure phase transition of CdS crystals and their photocatalytic property

Graphical abstract: Excellent photocatalytic activity in degradation of RhB was found with the hexagonal CdS nanorods growing along [0 0 0 1] direction, which is a result of the exposed (0 0 0 1) facets in the ends. Display Omitted Highlights: ► CdS microwires and nanorods were attained by a modified CHM approach. ► The phase transition (cubic to hexagonal) was achieved by tuning the amount of H{sub 2}O. ► Excellent photocatalytic activity was found with the hexagonal CdS. ► Hexagonal CdS has the better catalytic property due to more (0 0 0 1) facets exposed. -- Abstract: Single-crystalline CdS microwires (mixed cubic and hexagonal phase) and nanorods (pure hexagonal phase) were synthesized by a modified composite-hydroxide-mediated (CHM) approach. Photocatalytic degradation of rhodamine B with the CdS nanorods was studied under the simulated sunlight irradiation. Crystalline phase transition from cubic to hexagonal phase was achieved by adding a small amount of water in the melts. The phase structures and morphologies of the prepared products were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), selected area of electron diffraction (SAED) and scanning electron microscopy (SEM), respectively. The results show that the pure hexagonal phase structure could be obtained with 5 mL or more than 5 mL water added in the composite-hydroxide melts. The band–gap of the hexagonal nanorods was 2.435 eV observed from UV–vis reflection spectrum. Compared with the CdS nanoparticles (mixed cubic and hexagonal phase), we found that the hexagonal phase structure CdS nanorods revealed much better photocatalytic activity owing to the exposure of (0 0 0 1) polar facet on the end. It is expected that the present research may offer useful guidance to the potential application of CdS in the treatment of environmental pollution.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Magnetic phase transitions and entropy change in layered NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2}

A giant magnetocaloric effect has been observed around the Curie temperature, T{sub C} ∼ 42 K, in NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2} with no discernible thermal and magnetic hysteresis losses. Below 400 K, three magnetic phase transitions take place around 380 K, 320 K and 42 K. Detailed high resolution synchrotron and neutron powder diffraction (10–400 K) confirmed the magnetic transitions and phases as follows: T{sub N}{sup intra} ∼ 380 K denotes the transition from paramagnetism to intralayer antiferromagnetism (AFl), T{sub N}{sup inter} ∼ 320 K represents the transition from the AFl structure to the canted antiferromagnetic spin structure (AFmc), while T{sub C} ∼ 42 K denotes the first order magnetic transition from AFmc to canted ferromagnetism (Fmc + F(Nd)) due to ordering of the Mn and Nd sub-lattices. The maximum values of the magnetic entropy change and the adiabatic temperature change, around T{sub C} for a field change of 5 T are evaluated to be −ΔS{sub M}{sup max} ∼ 15.9 J kg{sup −1} K{sup −1} and ΔT{sub ad}{sup max} ∼ 5 K, respectively. The first order magnetic transition associated with the low levels of hysteresis losses (thermal <∼0.8 K; magnetic field <∼0.1 T) in NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2} offers potential as a candidate for magnetic refrigerator applications in the temperature region below 45 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Phase transition and water incorporation into Eu 2 Sn 2 O 7 pyrochlore at high pressure

Structural changes of europium stannate pyrochlore, Eu 2 Sn 2 O 7 , have been investigated at high pressures with in situ Raman spectroscopy, photoluminescence (PL), and synchrotron X-ray diffraction (XRD) techniques. The XRD measurements suggest that a pressure-induced phase transition starts at 34.4 GPa. The PL spectrum from Eu 3+ cations also suggests a phase transition above 36 GPa. XRD analysis shows that the unit cell of the cubic phase deviates from the equation of state at pressures above 23.8 GPa. Lastly, this is due to the incorporation of water from the pressure medium in the structure at high pressures, which is confirmed by optical spectroscopy measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Deuteration on Phase Transitions in Vanadium Dioxotetrafluoride

The crystals of (ND{sub 4}){sub 3}VO{sub 2}F{sub 4} with a high degree of deuteration (~87%) have been grown and a significant (~1.5%) increase in the unit cell volume has been detected. The decrease in the chemical pressure leads to a change in the sequence of phase transitions due to wedging-out of one of the rhombic phases observed in (NH{sub 4}){sub 3}VO{sub 2}F{sub 4}. The thermal physical studies have been carried out and the entropies, deformations, and pressure coefficients related to structural transformations have been determined. The T–p phase diagram has been built and the pressure and temperature boundaries of crystal phase stability have been determined. The dielectric studies demonstrate a nonferroelectric nature of the phase transitions in (ND{sub 4}){sub 3}VO{sub 2}F{sub 4}. The experimental and model entropies are compared. Based on the decrease in the entropy as a result of deuteration, a hypothesis on significant but not limited anharmonism of vibrations of ammonia tetrahedral corresponding to the disordering is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2024

Martensitic Phase Transition in Complex NiTi-Based Shape Memory Alloys from First-Principles Calculations

Recent rapid progresses in physics theory and computational power have made it possible to accurately predict the phase transitions and martensitic transition temperatures (MTTs) in shape memory alloys (SMAs) from first principles. However, previously theory and calculations [1-4] were applied only to study highly ordered stoichiometric binary alloys such as NiTi, PdTi and NiHf. Here we report on our recent first-principles investigations [5,6] on Ni 0.5 Ti 0.5-x Hf x and Pd x Ni 0.5-x Ti 0.5 ternaries and off-stoichiometric NiTi, and the predicted martensitic phase transitions in these complex SMAs are in good agreement with experimental findings. In particular, the calculated MTTs for all these compositions are within 100 K compared with the corresponding measured data, and our results also reveal the origin of the striking asymmetry in MTT of the off-stoichiometric NiTi near equiatomic compositions. We will address various techniques to overcome the difficulty encountered in studying ternaries and off-stoichiometic binaries associated with disorder and/or much lowered symmetry. Our theoretical approach is expected to be a broadly applicable and predictive theory for designing complex SMAs with desirable properties. References: [1] J. B. Haskins, A. E. Thompson, and J. W. Lawson, Phys. Rev B 94 , 214110 (2016). [2] J. B. Haskins and J. W. Lawson, J. App. Phys. 121 , 205103 (2017). [3] J. B. Haskins, H. Malmir, S. J. Honrao, L. A. Sandoval, and J. W. Lawson, Acta Materialia 212 , 116872 (2017). [4] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 106 , L140102 (2022). [5] Z. Wu, H. Malmir, O. Benafan, and J. W. Lawson, Acta Materialia 261 , 119362 (2023). [6] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 108 , L140103 (2023).

Zhigang Wu↗
DOE OSTI2016

The chromium doping of Ni{sub 3}Fe alloy and restructuring of grain boundary ensemble at the phase transition A1→L1{sub 2}

The grain boundary structure of the Ni{sub 3}(Fe,Cr) alloy is studied in states with a short and long-range order formed at the phase transition A1→L1{sub 2}. It is found that the new boundaries of general and special types are formed during an ordering annealing, wherein the special boundaries share increases. The spectrum of special boundaries is changed due to decreasing of ∑3 boundary share. It leads to weakening of the texture in the alloy with atomic long-range order. The features of change of the special boundaries spectrum at the phase transition A1→L1{sub 2} in the Ni{sub 3}(Fe,Cr) alloy are determined by decreasing of the stacking fault energy and the atomic mean square displacement at the chromium doping.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Systematic study on the phase transition of confined fluid mixture up to the critical region

Systematic experimental study on the phase transition of confined fluids up to the critical region has been performed, in which many new insights have been obtained. For confined pure fluids, compared to the bulk phase, the critical point shifts to lower pressure and temperature, but the relative shift of critical pressure is much larger than that of critical temperature. The behavior of the shift, i.e., the shift as a function of pore size, is dependent on the pore type. For confined fluid mixtures, compared to the bulk phase, the critical point also shifts to lower pressure and temperature, and the relative shift of critical pressure is also much larger than that of critical temperature. Confined fluid mixture behaves similarly to confined pure fluid, i.e., it exhibits hysteresis at lower temperature range and does not exhibit phase coexistence or phase envelope. An equation of state for confined pure fluids, based on the Generalized van der Waals partition function, has also been developed and demonstrated to accurately predict the capillary condensation of simple molecules in MCM-41. The parameters of the equation of state are derived from experimental critical point.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Effect of the Temperature, External Magnetic Field, and Transport Current on Electrical Properties, Vortex Structure Evolution Processes, and Phase Transitions in Subsystems of Superconducting Grains and “Weak Links” of Granular Two-Level High-Temperature Superconductor YBa{sub 2}Cu{sub 3}O{sub 7–δ}

The temperature dependences of the resistivity of granular high-temperature superconductor YBa{sub 2}Cu{sub 3}O{sub 7–δ} ρ(T) are measured at various transverse external magnetic fields 0 ≤ H{sub ext} ≤ 100 Oe in the temperature range from the resistivity onset temperature T{sub ρ=0} to the superconducting transition critical temperature T{sub c} at the transport current density from 50 to 2000 mA/cm{sup 2}. The effect of the external magnetic field and transport current density on the kinetics of phase transitions in both subsystems of granular two-level HTSC (T = T{sub c2J}, T{sub c1g}, T{sub c}) is determined. The feasibility of the topological phase transition, i.e., the Berezinsky–Kosterlitz–Thouless transition, in the Josephson medium at T{sub c2J} < T{sub BKT} < T{sub c1g} “in transport current” is established, and its feasibility conditions are studied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Phase transitions in delafossite CuLaO{sub 2} at high pressures

Structural stability of a transparent conducting oxide CuLaO{sub 2} at high pressures is investigated using in-situ Raman spectroscopy, electrical resistance, and x-ray diffraction techniques. The present Raman investigations indicate a sequence of structural phase transitions at 1.8 GPa and 7 GPa. The compound remains in the first high pressure phase when pressure is released. Electrical resistance measurements carried out at high pressures confirm the second phase transition. These observations are further supported by powder x-ray diffraction at high pressures which also showed that a-axis is more compressible than c-axis in this compound. Fitting the pressure dependence of unit cell volume to 3{sup rd} order Birch-Murnaghan equation of state, zero pressure bulk modulus of CuLaO{sub 2} is determined to be 154(25) GPa. The vibrational properties in the ambient delafossite phase of CuLaO{sub 2} are investigated using ab-initio calculations of phonon frequencies to complement the Raman spectroscopic measurements. Temperature dependence of the Raman modes of CuLaO{sub 2} is investigated to estimate the anharmonicity of Raman modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Correlating Crystallography, Magnetism, and Electronic Structure Across Anhysteretic First-Order Phase Transition in Pr 2 In

Here, temperature-dependent powder X-ray diffraction and magnetization measurements of Pr 2 In conclusively prove that the unusual anhysteretic first-order paramagnetic-ferromagnetic phase transition in the compound is related to concurrent changes in both the magnetic and crystallographic lattices. At the same time, the hexagonal Ni 2 In-type structure is stable at least between 6 and 298 K, including at T C = ~57 K. From the density functional theory calculations, the electronic structure of the compound is extraordinarily sensitive to minor changes in lattice parameters that occur across the phase transition, revealing the origin of strong magnetoelastic coupling. In the vicinity of T C , the maximum entropy change, ΔS Max = -16 J Kg -1 K -1 induced by a moderate magnetic field change of 20 kOe (ΔS Max = -20 J Kg -1 K -1 for 50 kOe magnetic field change) is comparable to other known potentially functional materials demonstrating large cryogenic magnetocaloric effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Coherent Many-Body Oscillations Induced by a Superposition of Broken Symmetry States in the Wake of a Quantum Phase Transition

It is now widely accepted that quenches through the critical region of quantum phase transitions result in post-transition states populated with topological defects—analogs of the classical topological defects. However, consequences of the very nonclassical fact that the state after a quench is a superposition of distinct, broken-symmetry vacua with different numbers and locations of defects have remained largely unexplored. Here, we identify coherent quantum oscillations induced by such superpositions in observables complementary to the one involved in symmetry breaking. These oscillations satisfy Kibble-Zurek dynamical scaling laws with the quench rate, with an instantaneous oscillation frequency set primarily by the gap of the system. In addition to the obvious fundamental significance of a superposition of different broken symmetry states, quantum coherent oscillations can be used to verify unitarity and test for imperfections of the experimental implementations of quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Phase transitions and conductivities of Floquet fluids

We investigate the phase structure and conductivity of a relativistic fluid in a circulating electric field with a transverse magnetic field. This system exhibits behavior similar to other driven systems such as strongly coupled driven CFTs or a simple anharmonic oscillator. We identify distinct regions of fluid behavior as a function of driving frequency, and argue that a “phase” transition will occur. Such a transition could be measurable in graphene, and may be characterized by sudden discontinuous increase in the Hall conductivity. The presence of the discontinuity depends on how the boundary is approached as the frequency or amplitude is dialed. In the region where two solution exists the measured conductivity will depend on how the system is prepared.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Nanosecond laser-induced phase transitions in pulsed laser deposition-deposited GeTe films

Phase transformations between amorphous and crystalline states induced by irradiation of pulsed laser deposition grown GeTe thin films with nanosecond laser pulses at 248 nm and pulse duration of 20 ns are studied. Structural and optical properties of the Ge-Te phase-change films were studied by X-ray diffraction and optical reflectivity measurements as a function of the number of laser pulses between 0 and 30 pulses and of the laser fluence up to 195 mJ/cm². A reversible phase transition by using pulse numbers ≥ 5 at a fluence above the threshold fluence between 11 and 14 mJ/cm² for crystallization and single pulses at a fluence between 162 and 182 mJ/cm² for amorphization could be proved. For laser fluences from 36 up to 130 mJ/cm², a high optical contrast of 14.7% between the amorphous and crystalline state is measured. A simple model is used that allows the discussion on the distribution of temperature in dependency on the laser fluence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

LeWRON: Learning ElectroWeak phase tRansitiON with agentic architecture

An agent to analyze electroweak phase transition. LeWRON turns a BSM model description or a reproduction target into a structured run: symbolic setup, effective-potential artifacts, finite-temperature machinery, generated model code, a scientific report, and an interactive exploration session. It keeps both machine-readable artifacts and human-readable notes, so a run can be resumed, audited, revised, and shared.

Wang, Isaac [Fermi National Accelerator Laboratory↗
DOE OSTI2021

Synchronous RNA conformational changes trigger ordered phase transitions in crystals

Time-resolved studies of biomacromolecular crystals have been limited to systems involving only minute conformational changes within the same lattice. Ligand-induced changes greater than several angstroms, however, are likely to result in solid-solid phase transitions, which require a detailed understanding of the mechanistic interplay between conformational and lattice transitions. Here we report the synchronous behavior of the adenine riboswitch aptamer RNA in crystal during ligand-triggered isothermal phase transitions. Direct visualization using polarized video microscopy and atomic force microscopy shows that the RNA molecules undergo cooperative rearrangements that maintain lattice order, whose cell parameters change distinctly as a function of time. The bulk lattice order throughout the transition is further supported by time-resolved diffraction data from crystals using an X-ray free electron laser. The synchronous molecular rearrangements in crystal provide the physical basis for studying large conformational changes using time-resolved crystallography and micro/nanocrystals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Gravitational waves from supercooled phase transitions in conformal Majoron models of neutrino mass

We study supercooled first-order phase transitions above the QCD scale in a wide class of conformal Majoron-like U(1)′ models that explain the totality of active neutrino oscillation data and produce a detectable stochastic gravitational wave background (SGWB) at LIGO, LISA and ET. We place constraints on the U(1)′ breaking scale and gauge coupling using current LIGO-Virgo-Kagra data. We find that strong supercooling can be ruled out in large regions of parameter space if a SGWB is not detected by these experiments. A null signal at LIGO and ET will disfavor a type-I seesaw scale above 10 14 GeV, while a positive signal is a signature of heavy right-handed neutrinos. On the other hand, LISA will be sensitive to seesaw scales as low as a TeV, and could detect a SGWB even if the right-handed neutrinos are decoupled.

early universe particle physics↗
DOE OSTI2021

Probing the lattice structure of dynamically compressed and released single crystal iron through the alpha to epsilon phase transition

In this work, experiments using broadband Laue x-ray diffraction (XRD) were used to examine the lattice structure of dynamically compressed [100]-oriented single crystal iron samples at the Dynamic Compression Sector at the Advanced Photon Source. These experiments used 1 μm thick iron single crystal samples sandwiched between a polyimide ablator and a polycarbonate window. A 100 J, 10 ns duration laser pulse incident on the polyimide ablator was used to shock compress the iron samples to initial stresses greater than 25 GPa, exceeding the ~13 GPa alpha (body-centered-cubic or bcc structure) to epsilon (hexagonal-close-packed or hcp structure) phase transition stress. XRD measurements were performed at various times relative to the shock wave entering the iron sample: early times, <~150 ps while the initial shock waves propagated through the iron; intermediate times, after the iron equilibrated with the ablator and window reaching a plateau stress state (12 or 17 GPa) lasting several nanoseconds; and late times, during uniaxial strain release. The early time measurements show that in <~150 ps, the high-pressure hcp phase is relaxed with a c/a ratio of 1.61, contrary to previous laser shock experiments where a c/a ratio of 1.7 was inferred. In the plateau stress state and partially released states, XRD measurements showed that the hcp structure retained a c/a ratio of 1.61 with no observable changes in the microstructure. Upon stress release at ~1 GPa/ns release rate, the reverse phase transition (hcp to bcc) to the original single crystal orientation (implying a transformation memory effect) was observed to reach completion somewhere between 13 and 11 GPa, indicating little stress hysteresis under rapid uniaxial strain release. A similar memory effect for the reverse hcp to bcc transformation has been previously observed under hydrostatic compression. However, the bcc/hcp orientation relationships differ somewhat between dynamic and static compression experiments, implying that the transformation pathway under uniaxial dynamic strain differs from the Burgers mechanism.

36 MATERIALS SCIENCE↗