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DOE OSTI2022

Controlling the Phase Transition in CsPbI 3 Nanowires

Cesium lead iodide (CsPbI 3 ) is a promising semiconductor with a suitable band gap for optoelectronic devices. CsPbI 3 has a metastable perovskite phase that undergoes a phase transition into an unfavorable nonperovskite phase in an ambient environment. This phase transition changes the optoelectronic properties of CsPbI 3 and hinders its potential for device applications. Therefore, it is of central importance to understand the kinetics of such instability and develop strategies to control and stabilize the perovskite phase. Here, we use ultralong CsPbI 3 nanowires as a model platform to investigate the phase transition kinetics. Our results depict the role of environmental stressors (moisture and temperature) in controlling the phase transition dynamics of CsPbI 3 , which can serve as guiding principles for future phase transition studies and the design of related photovoltaics. Furthermore, we demonstrate the controllability of phase propagation on individual nanowires by varying the moisture level and temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Determining the effects of U/Pu ratio on subsolidus phase transitions in U-Pu-Zr metallic fuel alloys

Here, ternary alloys consisting primarily of uranium, plutonium, and zirconium (U-Pu-Zr) are among the leading candidate fuel systems considered for fast spectrum nuclear reactors. Despite historical operation data from the testing of U-Pu-Zr rods in the Experimental Breeder Reactor-II, considerable uncertainty about the evolution of phases and microstructure across the ternary composition space exists. Due to sluggish kinetics and other difficulties in handling metal actinide specimens, quantitative measurements of phase-transitions in U-Pu-Zr alloys remain sparse in scientific literature, with most investigators reporting either phase-transition temperatures or phase identification data, but not both from the same specimens. The purpose of this paper is to critically compare experimental and calculated phase transition data and correlate with the microstructure and phase characterization data of as-cast and annealed U-Pu-Zr alloys. Phase transition peaks were measured using differential scanning calorimetry in the subsolidus regions (723-948 K) of three ternary U-Pu-Zr alloys with the same zirconium concentration but various U/Pu ratios. Overlapping peaks were deconvoluted using a Frazier-Suzuki peak fitting algorithm, and the critical peak temperatures and enthalpies were calculated. In general, increasing concentrations of Pu were associated with enhanced thermal stability of the body-centered cubic γ phase upon both heating and cooling. Experimental phase transition temperatures in this study tended to agree well with the predictions of the established ternary phase diagrams and other reported phase transition temperatures in literature. Additionally, the TAF-ID thermodynamic database was used to calculate a U-Pu-40 at.% Zr pseudobinary diagram as well as ternary diagrams from 773 to 973 K. The equilibrium phase transition temperatures tended to be considerably lower than measured peak temperatures upon both heating and cooling. Recommendations for improving the quality of data in future U-Pu-Zr characterization studies are also discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

On Inhomogeneous Polarized States near the Phase Transition Point in a Thin Ferroelectric Film

It is shown in terms of the phenomenological Landau theory of phase transitions that a phase transition to an inhomogeneous polar phase preceding in temperature a phase transition to a homogeneous polar state is possible. As a result of solving a boundary eigenvalue problem for the polarization equilibrium equation and electrostatics equations, wave vector k{sub ⊥} characterizing the inhomogeneous phase has been determined and the temperature boundaries of its existence in the dependence on the film thickness and its surface properties have been found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Paradigm for approaching the forbidden spontaneous phase transition in the one-dimensional Ising model at a fixed finite temperature

The Ising model describes collective behaviors such as phase transitions and critical phenomena in various physical, biological, economical, and social systems. It is well known that spontaneous phase transition at finite temperature does not exist in the Ising model with short-range interactions in one dimension. Yet, little is known about whether this forbidden phase transition can be approached arbitrarily closely—at fixed finite temperature. Here I use symmetry analysis of the transfer matrix to reveal the existence of spontaneous ultranarrow phase crossover (UNPC) at finite temperature in one class of one-dimensional Ising models on decorated two-leg ladders, in which the crossover temperature T 0 is determined solely by on-rung interactions and decorations, while the crossover width 2 δ T is independently, exponentially reduced ( δ T = 0 means a genuine phase transition) by on-leg interactions and decorations. These findings establish a simple ideal paradigm for realizing an infinite number of one-dimensional Ising systems with spontaneous UNPC at desirable T 0 , which would be characterized in routine laboratory measurements as a genuine first-order phase transition with large latent heat thanks to the ultranarrow δ T (say less than one nanokelvin), paving a way to push the limit in our understanding of phase transitions and the dynamical actions of frustration arbitrarily close to the forbidden regime. Published by the American Physical Society 2024

1-dimensional systems↗

DOE OSTI2023

Enhanced dilepton emission from a phase transition in dense matter

It is demonstrated that the presence of a phase transition in heavy-ion collisions, at beam energies that probe dense quantum chromodynamics (QCD) matter, leads to a significant enhancement of the dilepton yield at low invariant mass and requires the embedding of low beam energies per produced pion due to the extended emission time. In addition, the temperature of low-mass dileptons shows a modest decrease due to the mixed phase. The emission of dileptons in the SIS18–SIS100 beam energy range is studied by augmenting the ultra-relativistic quantum molecular dynamics (UrQMD) transport model with a realistic density-dependent equation of state, as well as two different phase transitions. This is achieved by extending the molecular dynamics interaction part of the UrQMD model to a density-dependent interaction potential with a high-density minimum, leading to a phase transition and metastable coexisting high-density states. Together with a high-precision measurement, these simulations will be able to constrain the existence of a phase transition in QCD up to densities of several times nuclear saturation density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

The mechanism driving a solid–solid phase transition in a biomacromolecular crystal

A solid-solid phase transition (SSPT) occurs between distinguishable crystalline forms. Because of its importance in application and theory in material science and condensed matter physics, SSPT has been studied most extensively in metallic alloys, inorganic salt or small organic molecular crystals, but much less so in biomacromolecular crystals. In general, the mechanism of SSPT at atomic and molecular levels is not well understood. Here, we describe the ordered molecular rearrangements in biomacromolecular crystals of the adenine riboswitch (riboA) aptamer using real-time serial crystallography and solution atomic force microscopy (AFM). The large, ligand-induced conformational changes drive the initial phase transition from the apo unit cell (AUC) to the trans unit cell 1 (TUC1). During this transition, coaxial stacking of P1 duplexes becomes the dominant packing interface, whereas P2-P2 interactions are almost completely disrupted, resulting in “floating” layers of molecules. The coupling points in TUC1 and their local conformational flexibility allow the molecules to reorganize to achieve the more densely packed and energetically favorable bound unit cell (BUC). Our study thus reveals the interplay between the conformational changes and the crystal phases—the underlying mechanism that drives the phase transition. Using polarized video microscopy (PVM) to monitor the SSPT in small crystals at high ligand concentration, we have identified the time window during which the major conformational changes take place, and simulated the in crystallo kinetics. Together, these results provide the spatiotemporal information necessary for informing time-resolved crystallography (TRX) experiments. Moreover, this study illustrates a practical approach to characterize SSPT in transparent crystals.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Phase transitions and 2D spherical convection in a large icy satellite

Three ice phase transitions, based on experimental and theoretical results, were incorporated into a 2D spherical convection model. These phase transitions are the exothermic Ice 1-2, the endothermic Ice 2-6, and the exothermic Ice 6-8 phase transitions. The fluid is assumed isoviscous and the anelastic liquid formulation was used. The object is an icy satellite whose physical characteristics resemble those of Ganymede or Callisto. Structural models, similar to those of Mueller and McKinnon, with different core sizes, i.e. with different degree of differentiation were studied. The shells, i.e. the mantle of the satellite, is heated both internally and from below to account for the decaying radiogenic heating and the heat flow from the solid core. The lower boundary of the mantle is rigid and isothermal, the upper boundary is isothermal. Calculations with rigid and shear stress free upper boundary are carried out in order to assess the role of the different boundary conditions. Two different Rayleigh numbers, depending on the assumed value of the viscosity, were used in the calculations and the thermal evolution of the satellite was studied. The suit of calculations presented demonstrates that phase transition cannot be ignored when the thermal evolution of a large icy satellite has to be studied. The importance of the construction of the realistic phase diagram for ice was also documented. On the other hand the degree of differentiation, simulated with the structures with different core's radius does not seem to drastically influence the overall behavior of the convective activity. Within the limits of our simulations, the post-accretional evolution seems to be independent on the degree of primordial differentiation.

Forni, O.↗

DOE OSTI2022

Photoinduced reversible phase transition in a phenothiazine-based metal-organic framework

Photoinduced phase transitions in metal-organic frameworks are provoked by structural changes of photoresponsive linkers within the framework under light irradiation. These transitions are rare but fundamentally important as they can bring about light-switchability on a variety of properties of the materials. In this work, phenothiazine as a photoresponsive unit with distinctive photochemical properties is incorporated into a Zn-based metal-organic framework, PCN-401. The structural characterization of PCN-401 revealed a reversible structural transition upon light irradiation. The mechanisms behind the photoinduced phase transition are studied systematically by spectrometric methods and structural stability characterization. Our mechanistic studies successfully showcased how the phenothiazine unit in the framework undergoes structural transformation under light irradiation and how the reversible phase transition leads to the property changes. The findings have emphasized the significance of phenothiazine in photoresponsive materials and can serve as inspiration for the design and understandings of next-generation photoresponsive metal-organic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Order-disorder phase transition driven by interlayer sliding in lead iodides

A variety of phase transitions have been found in two-dimensional layered materials, but some of their atomic-scale mechanisms are hard to clearly understand. Here, we report the discovery of a phase transition whose mechanism is identified as interlayer sliding in lead iodides, a layered material widely used to synthesize lead halide perovskites. The low-temperature crystal structure of lead iodides is found not 2H polytype as known before, but non-centrosymmetric 4H polytype. This undergoes the order-disorder phase transition characterized by the abrupt spectral broadening of valence bands, taken by angle-resolved photoemission, at the critical temperature of 120 K. It is accompanied by drastic changes in simultaneously taken photocurrent and photoluminescence. The transmission electron microscopy is used to reveal that lead iodide layers stacked in the form of 4H polytype at low temperatures irregularly slide over each other above 120 K, which can be explained by the low energy barrier of only 10.6 meV/atom estimated by first principles calculations. Our findings suggest that interlayer sliding is a key mechanism of the phase transitions in layered materials, which can significantly affect optoelectronic and optical characteristics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic‐Hexagonal Phase Transition

Abstract The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS 2 and WS 2 . Cubic pentlandite [cPn, (Fe, Ni) 9 S 8 ] can be a functional material in batteries, solar cells, and catalytic fields. However, no report about the material properties of other phases of pentlandite exists. In this study, the unit‐cell parameters of a new phase of pentlandite, sulfur‐vacancy enriched hexagonal pentlandite (hPn), and the phase boundary between cPn and hPn are determined for the first time. Compared to cPn, the hPn shows a high coordination number, more sulfur vacancies, and high conductivity, which result in significantly higher hydrogen evolution performance of hPn than that of cPn and make the non‐nano rock catalyst hPn superior to other most known nanosulfide catalysts. The increase of sulfur vacancies during phase transition provides a new approach to designing functional materials.

Chemistry↗

NASA NTRS1983

Pressure-induced phase transition of HgS

The high pressure phase transition of cinnabar (alpha-HgS) was studied by energy dispersive X-ray diffraction using a synchrotron X-ray source. The cinnabar crystal structure was found to transform to the sodium-chloride structure at about 130 kbar. The lattice parameter of the new phase was determined to be 5.070 + or - 0.005 A at 300 kbar. No further phase transition was observed up to 400 kbar.

Huang, T.↗

DOE OSTI2019

Orthorhombic to monoclinic phase transition in NbNiTe 2

We report the high-temperature structural phase transition of the potential topological material NbNiTe 2 has been studied in detail. At high temperatures, the structure is centrosymmetric with orthorhombic space-group $P\frac{2}{m}\frac{2}{n}\frac{2_1}{a}(Pmna)$, and distorts at 373 K to a monoclinic structure with space-group $P11\frac{2_1}{a}(P112_1/a)$. A small signature in specific heat and commensurate small release of entropy are observed at the phase transition. The low-temperature monoclinic structure retains its inversion center and the symmetries associated with the orthorhombic $\mathcal{c}$ axis. At high temperatures, NbNiTe 2 shows phonon instabilities at Γ and X, which are removed by the structural phase transition. The electronic structure of NbNiTe 2 is only slightly affected, indicating this ferroic phase transition is primarily due to steric effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Photonic topological phase transition on demand

On-demand, switchable phase transitions between topologically nontrivial and trivial photonic states are demonstrated. Specifically, it is shown that the integration of a two-dimensional array of coupled ring resonators within a thermal heater array enables unparalleled control over topological protection of photonic modes. Importantly, auxiliary control over a spatial phase modulation opens up a way to guide topologically protected edge modes along generated virtual boundaries. The proposed approach can lead to practical realizations of topological phase transitions in many photonic applications, including topologically protected photonic memory/logic devices, robust optical modulators, and switches.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Gravitational waves from first-order cosmological phase transitions

A first-order cosmological phase transition that proceeds through the nucleation and collision of true-vacuum bubbles is a potent source of gravitational radiation. Possibilities for such include first-order inflation, grand-unified-theory-symmetry breaking, and electroweak-symmetry breaking. We have calculated gravity-wave production from the collision of two scalar-field vacuum bubbles, and, using an approximation based upon these results, from the collision of 20 to 30 vacuum bubbles. We present estimates of the relic background of gravitational waves produced by a first-order phase transition.

Kosowsky, Arthur↗

DOE OSTI2024

Detectability of QCD phase transitions in binary neutron star mergers: Bayesian inference with the next generation gravitational wave detectors

We study the detectability of postmerger QCD phase transitions in neutron star binaries with next-generation gravitational-wave detectors Cosmic Explorer and Einstein Telescope. We perform numerical relativity simulations of neutron star mergers with equations of state that include a quark deconfinement phase transition through either a Gibbs or Maxwell construction. These are followed by Bayesian parameter estimation of the associated gravitational-wave signals using the nrpmw waveform model, with priors inferred from the analysis of the inspiral signal. We assess the ability of the model to measure the postmerger peak frequency $f$$^{peak}_{2}$ and identify aspects that should be improved in the model. We show that, even at postmerger signal to noise ratios as low as 10, the model can distinguish (at the 90% level) $f$$^{peak}_{2}$ between binaries with and without a phase transition in most cases. Phase-transition induced deviations in the $f$$^{peak}_{2}$ from the predictions of equation-of-state insensitive relations can also be detected if they exceed 1.6⁢σ. Our results suggest that next-generation gravitational wave detectors can measure phase transition effects in binary neutron star mergers. Furthermore, unless the phase transition is “strong,” disentangling it from other hadronic physics uncertainties will require significant theory improvements.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Probing Ground-State Phase Transitions through Quench Dynamics

The study of quantum phase transitions requires the preparation of a many-body system near its ground state, a challenging task for many experimental systems. The measurement of quench dynamics, on the other hand, is now a routine practice in most cold atom platforms. Here we show that quintessential ingredients of quantum phase transitions can be probed directly with quench dynamics in integrable and nearly integrable systems. As a paradigmatic example, we study global quench dynamics in a transverse-field Ising model with either short-range or long-range interactions. When the model is integrable, we discover a new dynamical critical point with a nonanalytic signature in the short-range correlators. The location of the dynamical critical point matches that of the quantum critical point and can be identified using a finite-time scaling method. We extend this scaling picture to systems near integrability and demonstrate the continued existence of a dynamical critical point detectable at prethermal timescales. We quantify the difference in the locations of the dynamical and quantum critical points away from (but near) integrability. Thus, we demonstrate that this method can be used to approximately locate the quantum critical point near integrability. Furthermore, the scaling method is also relevant to experiments with finite time and system size, and our predictions are testable in near-term experiments with trapped ions and Rydberg atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Reverse phase transitions in binary neutron-star systems with exotic-matter cores

Multimessenger observations of binary neutron-star mergers provide a unique opportunity to constrain the dense-matter equation of state. Although it is known from quantum chromodynamics that hadronic matter will undergo a phase transition to exotic forms of matter—e.g., quark matter—the onset density of such a phase transition cannot be computed from first principles. Hence, it remains an open question if such phase transitions occur inside isolated neutron stars or during binary neutron-star mergers, or if they appear at even higher densities that are not realized in the cosmos. Here, in this article, we perform numerical relativity simulations of neutron-star mergers and investigate scenarios in which the onset density of such a phase transition is exceeded in at least one inspiraling binary component. Our simulations reveal that shortly before the merger, it is possible that such stars undergo a “reverse phase transition”—i.e., densities decrease and the quark core inside the star disappears, leaving a purely hadronic star at merger. After the merger, when densities increase once more, the phase transition occurs again and leads, in the cases considered in this work, to the rapid formation of a black hole. We compute the gravitational-wave signal and the mass ejection for our simulations of such scenarios and find clear signatures that are related to the postmerger phase transition—e.g., smaller ejecta masses due to the softening of the equation of state through the quark core formation. Unfortunately, we do not find measurable imprints of the reverse phase transition.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1992

The effects of Venusian mantle convection with multiple phase transitions

Recently there was a flurry of activities in studying the effects of phase transitions in the Earth's mantle. From petrological and geophysical considerations, phase-transitions would also play an important role in venusian dynamics. The basic differences between the two planets are the surface boundary conditions, both thermally and mechanically. In this vein we have studied time-dependent mantle convection with multiple phase transitions and depth-dependent thermal expansivity (alpha is approximately rho(exp -6)), based on high-pressure and temperature measurements. Both the olivine-spinel and spinel-perovskite transitions were simulated by introducing an effective thermal expansivity, as described. Used together with the extended Boussinesq Approximation this method serves as a powerful tool to examine the effects of phase transitions on convection at relatively low computational costs.

Steinbach, V.↗