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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Phase transition dynamics in one-dimensional halide perovskite crystals

Triiodide perovskites CsPbI 3 , CsSnI 3 , and FAPbI 3 (where FA is formamidinium) are highly promising materials for a range of optoelectronic applications in energy conversion. However, they are thermodynamically unstable at room temperature, preferring to form low-temperature (low-T) non-perovskite phases with one-dimensional anisotropic crystal structures. While such thermodynamic behavior represents a major obstacle toward realizing high-performance devices based on their high-temperature (high-T) perovskite phases, the underlying phase transition dynamics are still not well understood. Here we use in situ optical micro-spectroscopy to quantitatively study the transition from the low-T to high-T phases in individual CsSnI 3 and FAPbI 3 nanowires. We reveal a large blueshift in the photoluminescence (PL) peak (~38 meV) at the low-T/high-T two-phase interface of partially transitioned FAPbI 3 wire, which may result from the lattice distortion at the phase boundary. Compared to the experimentally derived activation energy of CsSnI 3 (~1.93 eV), the activation energy of FAPbI 3 is relatively small (~0.84 eV), indicating a lower kinetic energy barrier when transitioning from a face-sharing octahedral configuration to a corner-sharing one. Further, the phase propagation rate in CsSnI 3 is observed to be relatively high, which may be attributed to a high concentration of Sn vacancies. Furthermore, our results could not only facilitate a deeper understanding of phase transition dynamics in halide perovskites with anisotropic crystal structures, but also enable controllable manipulation of optoelectronic properties via local phase engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electrical Control of Magnetic Phase Transition in a Type-I Multiferroic Double-Metal Trihalide Monolayer

Controlling magnetism of two-dimensional multiferroics by an external electric field provides special opportunities for both fundamental research and future development of low-cost electronic nanodevices. Here, we report a general scheme for realizing a magnetic phase transition in 2D type-I multiferroic systems through the reversal of ferroelectric polarization. First, based on first-principles calculations, we demonstrate that a single-phase 2D multiferroic, namely, ReWCl 6 monolayer, exhibits two different low-symmetric ($C_2$) phases with opposite in-plane electric polarization and different magnetic order. As a result, an antiferromagnetic-to-ferromagnetic phase transition can be realized by reversing the in-plane electric polarization through the application of an external electric field. These findings not only enrich the 2D multiferroic family, but also uncover a unique and general mechanism to control magnetism by electric field, thus stimulating experimental interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Resonant di-Higgs boson production in the b b ¯ W W channel: Probing the electroweak phase transition at the LHC

Here, we analyze the prospects for resonant di-Higgs production searches at the LHC in the $b\bar{b}$W + W - (W + →ℓ + ν ℓ , W - →ℓ - $\bar{v}$ ℓ ) channel, as a probe of the nature of the electroweak phase transition in Higgs portal extensions of the Standard Model. In order to maximize the sensitivity in this final state, we develop a new algorithm for the reconstruction of the $b\bar{b}$W + W - invariant mass in the presence of neutrinos from the W decays, building from a technique developed for the reconstruction of resonances decaying to τ + τ - pairs. We show that resonant di-Higgs production in the $b\bar{b}$W + W - channel could be a competitive probe of the electroweak phase transition already with the data sets to be collected by the CMS and ATLAS experiments in run 2 of the LHC. The increase in sensitivity with larger amounts of data accumulated during the high-luminosity LHC phase can be sufficient to enable a potential discovery of the resonant di-Higgs production in this channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Hydrostatic pressure mapping of barium titanate phase transitions with quenched FeRh

We report a pressure study of the metamagnetic/ferroelectric hybrid heterostructure of a quenched FeRh thin film (25nm) grown on single crystal barium titanate (BTO). It has been previously reported that when the BTO undergoes a crystal transition a massive magnetization and coercivity change is triggered in the highly strain sensitive quenched FeRh thin film. Therefore quenched FeRh makes for an ideal probe for mapping a materials structural phase transitions. In this work we demonstrate this effect as a function of both temperature and hydrostatic pressure. As a result, we present the pressure dependence of the hybrid material which aligns identically with the BTO substrates pressure dependence reported in literature. The concept of combining a structural phase transitional (SPT) material with a magnetostrictive magnetic metal has been shown with vanadium oxides and our findings here prove that this methodology can be extended to strain sensitive metamagnetic materials systems in thin film, and possibly in bulk, heterostructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Finite-Time Teleportation Phase Transition in Random Quantum Circuits

How long does it take to entangle two distant qubits in a quantum circuit evolved by generic unitary dynamics? Here, we show that if the time evolution is followed by measurements of all but two infinitely separated test qubits, then the entanglement between them can undergo a phase transition and become nonzero at a finite critical time t c . The fidelity of teleporting a quantum state from an input qubit to an infinitely distant output qubit shows the same critical onset. Specifically, these finite-time transitions occur in short-range interacting two-dimensional random unitary circuits and in sufficiently long-range interacting one-dimensional circuits. The phase transition is understood by mapping the random continuous-time evolution to a finite-temperature thermal state of an effective spin Hamiltonian, where the inverse temperature equals the evolution time in the circuit. In this framework, the entanglement between two distant qubits at times t > t c corresponds to the emergence of long-range ferromagnetic spin correlations below the critical temperature. We verify these predictions using numerical simulation of Clifford circuits and propose potential realizations in existing platforms for quantum simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evolution of ferroelastic domain walls during phase transitions in barium titanate nanoparticles

In this work, ferroelastic domain walls inside BaTiO 3 (BTO) tetragonal nanocrystals are distinguished by Bragg peak position and studied with Bragg coherent x-ray diffraction imaging (BCDI). Convergence-related features of the BCDI method for strongly phased objects are reported. A ferroelastic domain wall inside a BTO crystal has been tracked and imaged across the tetragonal-cubic phase transition and proves to be reversible. The linear relationship of relative displacement between two twin domains with temperature is measured and shows a different slope for heating and cooling, while the tetragonality reproduces well over temperature changes in both directions. An edge dislocation is also observed and found to annihilate when heating the crystal close to the phase transition temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Crystal structures and phase transitions in Sr doped Ba{sub 2}InTaO{sub 6} perovskites

The crystal structures of the double perovskites of the type Ba{sub 2−x}Sr{sub x}InTaO{sub 6} have been studied by synchrotron X-ray and neutron powder diffraction methods. The structures are based on ordered array of the tilted InO{sub 6} and TaO{sub 6} octahedra, with the Ba/Sr cations being completely disordered. The structure evolves from cubic to monoclinic Fm3{sup ¯}m→{sup x∼0.6}I4/m→{sup x∼1.2}I2/m→{sup x∼1.6}P2{sub 1}/n. The changes in the symmetry induced by replacing the Ba with Sr have been identified by a symmetry-mode analysis. Variable temperature S-XRD studies of selected examples have shown that heating the samples induces the same sequence of transitions observed in the composition dependent studies. - Graphical abstract: The evolution of the structure of the B-site ordered perovskites has been determined by high resolution powder diffraction. The nature of the transitions are probed by examination of the symmetry-adapted modes. Display Omitted - Highlights: • Synthesis of Ba{sub 2−x}Sr{sub x}InTaO{sub 6} cation ordered perovskites. • Synchrotron X-ray and neutron diffraction structural studies of Ba{sub 2−x}Sr{sub x}InTaO{sub 6}. • Phase transitions in Ba{sub 2−x}Sr{sub x}InTaO{sub 6}. • Symmetry-adapted mode analysis of phase transitions.

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

Study of Kinetics of Solid Phase Transition in Tetracosane С{sub 24}Н{sub 50} by High-Resolution Synchrotron X-Ray Powder Diffraction

Using the small-angle synchrotron X-ray diffraction method at the research facility “BELOK” of the Kurchatov synchrotron radiation source at the NRC Kurchatov Institute, it was shown that the first-order solid phase transition in tetracosane C{sub 24}H{sub 50} passes according to a heterogeneous mechanism in a narrow temperature range ΔT ~ 1 K in accordance with the theory of diffuse phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal” family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Universal Approach to Rapid Amplified Plasmonic Sensing Using Helix Defect Phase Transition Polymers

Abstract Permittivity sensing is a critically important analytical tool for bioscience, environmental, and industrial applications. The response time for commonly used plasmonic permittivity sensors is fundamentally set by the reaction kinetics of chemically adsorbed analytes. In this work, the proposal is to overcome this limit by combining plasmonic sensors with phase transition materials possessing a rapid amplified electrostatic response such as quadrupole moment induced molecular helix reversal. As a proof‐of‐concept, rapid sensing of CO 2 on a phase transition polytetrafluoroethylene substrate and amplification of permittivity response in plasmonic Fabry–Perot sensor is shown. The demonstrated universal approach holds promise for a wide range of applications in fast, real time sensing and monitoring of biological and environmental processes.

Shugayev, Roman↗
DOE OSTI2023

Revisiting the structures and phase transitions of Ba 2 NaNb 5 O 15

The room-temperature and low-temperature structure(s) of Ba 2 NaNb 5 O 15 (BNN) have been debated since the structure was proposed in the 1960s. This work revisits the structures and phase transitions of BNN, combining high-resolution X-ray and neutron powder diffraction with density functional theory calculations. Temperature-dependent high-resolution X-ray powder diffraction patterns are collected from 4 to 918 K, and sequential batch Rietveld refinement using a symmetry mode approach to describe the structure is used to extract the main structural changes as a function of temperature. The data show that the average structure of BNN is best described by the Ama2 space group, and no other structural phase transitions were observed below the ferroelastic transition. The symmetry mode analysis, combining results from diffraction and density functional theory, shows significant octahedral tilting and corrugations of both the A1 and A2 sites along the c direction. A strong correlation between the spontaneous strain and the octahedral tilting was observed, and a potential connection with emerging microstructure at low temperatures is proposed, all enabled by the symmetry mode approach used in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Radiative Thermal Runaway Due to Negative-Differential Thermal Emission Across a Solid-Solid Phase Transition

Thermal runaway occurs when a rise in system temperature results in heat-generation rates exceeding dissipation rates. In this work, we demonstrate that thermal runaway occurs in radiative (photon) systems given a sufficient level of negative-differential thermal emission. By exploiting the insulator-to-metal phase transition of vanadium dioxide, we show that a small increase in heat generation (e.g., 10 nW / mm 2 ) results in a large change in surface temperature (e.g., ~35 K), as the thermal emitter switches from high emittance to low emittance. While thermal runaway is typically associated with catastrophic failure mechanisms, detailed understanding and control of this phenomenon may give rise to new opportunities in infrared sensing, camouflage, and rectification.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Spin-current probe for phase transition in an insulator

Spin fluctuation and transition have always been one of the central topics of magnetism and condensed matter science. Experimentally, the spin fluctuation is found transcribed onto scattering intensity in the neutron-scattering process, which is represented by dynamical magnetic susceptibility and maximized at phase transitions. Importantly, a neutron carries spin without electric charge, and therefore it can bring spin into a sample without being disturbed by electric energy. However, large facilities such as a nuclear reactor are necessary. Here we present that spin pumping, frequently used in nanoscale spintronic devices, provides a desktop microprobe for spin transition; spin current is a flux of spin without an electric charge and its transport reflects spin excitation. Additionally, we demonstrate detection of antiferromagnetic transition in ultra-thin CoO films via frequency-dependent spin-current transmission measurements, which provides a versatile probe for phase transition in an electric manner in minute devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Prediction of nonlinear specific heat during single crystal HMX phase transition

Here, we develop a thermodynamically consistent chemo-thermo-mechanical model for the β → δ phase transition of energetic HMX crystals. In contrast to previous models, which either considered specific heat to be a constant or utilized a calibrated function, this model provides novel expressions for the specific heats at constant volume and constant elastic strains derived directly from continuum mechanics. In addition, the model provides a novel prediction for the critical temperature at which the chemical heating rate achieves its extremum for Arrhenius kinetics. The numerical solution predicts highly nonlinear specific heat behavior including order of magnitude changes.

42 ENGINEERING↗
DOE OSTI2024

Suppression of Richtmyer-Meshkov Instability via Special Pairs of Shocks and Phase Transitions

The classical Richtmyer-Meshkov instability (RMI) is a hydrodynamic instability characterizing the evolution of an interface following shock loading. In contrast to other hydrodynamic instabilities such as Rayleigh-Taylor, it is known for being unconditionally unstable: regardless of the direction of shock passage, any deviations from a flat interface will be amplified. In this article, we show that for negative Atwood numbers, there exist special sequences of shocks which result in a nearly perfectly suppressed instability growth. Here, we demonstrate this principle computationally and experimentally with stepped fliers and phase transition materials. A fascinating immediate corollary is that in specific instances, a phase-transitioning material may self-suppress RMI.

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 OSTI2018

Percolation Thresholds and Phase Transitions in Binary Composites

The metal–insulator and metal–superconductor phase transitions related to the percolation thresholds in two-component composites are considered. The behavior of effective conductivity σ{sub e} in the vicinity of both thresholds is described in terms of the similarity hypothesis. A one-to-one correspondence between the equations derived for σ{sub e} in both critical regions is found for randomly heterogeneous systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Structural phase transition and erasable optically memorized effect in layered γ-In{sub 2}Se{sub 3} crystals

We have grown In{sub 2}Se{sub 3} layered-type crystals using chemical vapor transport method with ICl{sub 3} as the transport agent. The as-grown crystals show two different color groups of black shiny for α-phase In{sub 2}Se{sub 3} and red to yellow for γ-phase In{sub 2}Se{sub 3}. High-resolution transmission electron micro scopy verifies crystalline state and structural polytype of the as-grown In{sub 2}Se{sub 3}. The results indicate that the α-In{sub 2}Se{sub 3} crystals present more crystalline states than those of the other amorphous γ-In{sub 2}Se{sub 3}. The amorphous effect on the advancing of optoelectronic property of γ-In{sub 2}Se{sub 3} shows erasable optical-memorized effect in the disordered and polycrystalline γ-In{sub 2}Se{sub 3} layers. Laser-induced photodarkening and annealed-recovery test verified that a reversible structural-phase transition of γ↔α can occur inside the γ-In{sub 2}Se{sub 3}. Thermoreflectance and Raman scattering measurements are carried out to identify the inter-phase transformation of the γ-In{sub 2}Se{sub 3} polycrystals using different heat treatments. Direct band gaps and Raman vibration modes for the γ- and α-In{sub 2}Se{sub 3} crystalline phases are, respectively, characterized and identified. The character of γ↔α inter-phase transition promotes feasible optical and optoelectronic applications of the γ-In{sub 2}Se{sub 3} material in optical memory, optics, and solar-energy devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗