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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Phase Transition of Heptane under Pressure

A solid-to-solid phase transition was discovered in n-heptane with an onset at a pressure of 1.7 ± 0.1 GPa, evidenced by a discontinuity in the pressure–volume equation of state obtained from synchrotron X-ray diffraction experiments conducted at room temperature. The phase transition also resulted in discontinuous shifts of vibrational peaks in the infrared spectra. No additional phase transitions were detected up to 10 GPa, contradicting an earlier claim of a phase transition at 3 GPa. Furthermore, the hydrostatic limit of heptane in a diamond anvil cell was estimated to be 3.5 GPa. Above that pressure, the stress state is not well-defined, which may explain prior reports of a phase transition at 7.5 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Catastrophic Charge Density Wave in BaFe 2 Al 9

Charge density waves (CDWs) are modulations of the electron density and the atomic lattice that develop in some crystalline materials at low temperatures. We report an unusual example of a CDW in BaFe 2 Al 9 below 100 K. In contrast to the canonical CDW phase transition, temperature-dependent physical properties of single crystals reveal a first-order phase transition. This is accompanied by a discontinuous change in the size of the crystal lattice. In fact, this large strain has catastrophic consequences for the crystals causing them to physically shatter. Single-crystal X-ray diffraction reveals superlattice peaks in the low-temperature phase signaling the development of a CDW lattice modulation. No similar low-temperature transitions are observed in BaFe 2 Al 9 . Electronic structure calculations provide one hint to the different behavior of these two compounds; the d-orbital states in the Fe compound are not completely filled. Iron compounds are renowned for their magnetism, and partly filled d-states play a key role. Finally, it is therefore surprising that BaFe 2 Al 9 develops a structural modulation at low temperature instead of magnetic order.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Asymmetry of the Ferroelectric Phase Transition in BaTiO 3

Symmetry changes during phase transformations fundamentally determine the behavior of thermodynamic systems, governing phenomena as diverse as water evaporation, fermion condensation, and epidemic spreading. Phase transitions are conventionally divided into two classes, and this classification is typically assumed to remain invariant upon reversing the transition. Here, an asymmetric phase transformation is uncovered in the ferroelectric–paraelectric transition of single-crystal BaTiO 3 , a model system for first-order transitions. Under slow temperature variation (≤0.1 °C min −1 ), thermodynamic, dielectric, and domain-structure measurements reveal that the ferroelectric-to-paraelectric transition exhibits latent heat, phase coexistence, and a discontinuous order parameter, while these signatures are absent upon cooling. Complementary phase-field simulations demonstrate similar behavior, attributing it to distinct elastic strain energy accumulation and release during heating and cooling. These findings reveal a first-order character upon heating but a second-order-like behavior upon cooling, challenging the conventional paradigm of symmetric phase-transition classification and suggesting new possibilities for ferroelectric-based energy storage.

Hershkovitz, Asaf [Technion-Israel Institute of Te↗
DOE OSTI2020

Entropic signatures of the skyrmion lattice phase in MnSi 1- x Al x and Fe 1- y Co y Si

Here, the entropic signatures of magnetic phase transitions in the skyrmion lattice host compounds MnSi 0.962 Al 0.038 and Fe 0.7 Co 0.3 Si were investigated through low field magnetization and ac susceptibility measurements. These data indicate that the conical to skyrmion transition that occurs with the application of magnetic field in MnSi 0.962 Al 0.038 is characterized by clear discontinuity in the magnetic entropy as expected for first order topological phase transition. These same magnetoentropic features are negligibly small in isostructural Fe 0.7 Co 0.3 Si due to the level of chemical substitution related disorder and differences in the spin dynamics (range and timescales). Despite the obvious similarities in the magnetic structures of these two compounds, the transitions between these phases is substantially different indicating a surprising nonuniversality to the magnetic phase transitions in this class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Observed metallization of hydrogen interpreted as a band structure effect

A recent experimental study of the metallization of hydrogen tracked the direct band gap and vibron frequency via infrared measurements up to ~425 GPa (Loubeyre et al (2020 Nature 577 631). Above this pressure, the direct gap has a discontinuous drop to below the minimum experimentally accessible energy (~0.1 eV). The authors suggested that this observation is caused by a structural phase transition between the C2/c-24 molecular phase to another molecular phase such as Cmca-12. Here, through ab initio calculations of pressure dependent vibron frequency and direct band gap, we find that the experimental data is consistent with the C2/c-24 phase up to 425 GPa, and suggest that this consistency extends beyond that pressure. Specifically, we find that qualitative changes in the band structure of the C2/c-24 phase lead to a discontinuous drop of the direct band gap, which can explain the observed drop without a structural transition. In conclusion, this alternative scenario, which naturally explains the absence of hysteresis in the measurements, will hopefully motivate further experimental studies to ascertain the structure of the phase above the high pressure 'phase transition'.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Mixed-state geometric phases of coherent and squeezed spin states

Two mixed-state geometric phases, known as the Uhlmann phase and interferometric geometric phase (IGP), of spin coherent states (CSSs) and spin squeezed states (SSSs) are analyzed. Exact solutions and numerical results of selected examples are presented. For the 𝑗=3/2 CSS, the Uhlmann phase exhibits finite-temperature topological phase transitions characterized by abrupt jumps. The IGP for the same state similarly shows discontinuous jumps as the temperature varies. In the case of the 𝑗=1 one-axis SSS, both the Uhlmann phase and IGP display discrete finite-temperature jumps. By contrast, the 𝑗=1 two-axis SSS shows no such transitions because the Uhlmann phase and IGP both vary smoothly with temperature. Here, we also briefly discuss potential realizations and simulations related to these phenomena in spin systems.

Geometric & topological phases↗
DOE OSTI2022

Transport coefficients of the quark-gluon plasma at the critical point and across the first-order line

A bottom-up Einstein-Maxwell-dilaton holographic model is used to compute, for the first time, the behavior of several transport coefficients of the hot and baryon-rich strongly coupled quark-gluon plasma at the critical point and also across the first-order phase transition line in the phase diagram. The observables under study are the shear and bulk viscosities, the baryon and thermal conductivities, the baryon diffusion, the jet quenching parameter $\hat{q}$, as well as the heavy-quark drag force and the Langevin diffusion coefficients. These calculations provide a phenomenologically promising estimate for these coefficients, given that our model quantitatively reproduces lattice QCD thermodynamics results, both at zero and finite baryon density, besides naturally incorporating the nearly perfect fluidity of the quark-gluon plasma. Here we find that the diffusion of baryon charge, and also the shear and bulk viscosities, are suppressed with increasing baryon density, indicating that the medium becomes even closer to perfect fluidity at large densities. On the other hand, the jet quenching parameter and the heavy-quark momentum diffusion are enhanced with increasing density. The observables display a discontinuity gap when crossing the first-order phase transition line, while developing an infinite slope at the critical point. The transition temperatures associated with different transport coefficients differ in the crossover region but are found to converge at the critical point.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

The Post‐Perovskite Transition in Fe‐ and Al‐Bearing Bridgmanite: Effects on Seismic Observables

Abstract The primary phase of the Earth’s lower mantle, (Al, Fe)‐bearing bridgmanite, transitions to the post‐perovskite (PPv) phase at Earth’s deep mantle conditions. Despite extensive experimental and ab initio investigations, there are still important aspects of this transformation that need clarification. Here, we address this transition in (Al 3+ , Fe 3+ )‐, (Al 3+ )‐, (Fe 2+ )‐, and (Fe 3+ )‐bearing bridgmanite using ab initio calculations and validate our results against experiments on similar compositions. Consistent with experiments, our results show that the onset transition pressure and the width of the two‐phase region depend distinctly on the chemical composition: (a) Fe 3+ ‐, Al 3+ ‐, or (Al 3+ , Fe 3+ )‐alloying increases the transition pressure, while Fe 2+ ‐alloying has the opposite effect; (b) in the absence of coexisting phases, the pressure‐depth range of the Pv‐PPv transition is likely too broad to cause a sharp D” discontinuity (<30 km); (c) the average Clapeyron slope of the two‐phase regions are consistent with previous measurements, calculations in MgSiO 3 , and inferences from seismic data. In addition, (d) we observe a softening of the bulk modulus in the two‐phase region. The consistency between our results and experiments gives us the confidence to proceed and examine this transition in aggregates with different compositions computationally, which will be fundamental for resolving the most likely chemical composition of the D" region by analyses of tomographic images.

Geochemistry & Geophysics↗
DOE OSTI2023

Metal–insulator transition in composition-tuned nickel oxide films

Abstract Thin films of the solid solution Nd 1 − x La x NiO 3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, possibly first order, insulator–metal transition is observed at low temperature when x = 0.2. Raman spectroscopy and scanning transmission electron microscopy show that this is not associated with a correspondingly discontinuous global structural change. On the other hand, results from density functional theory (DFT) and combined DFT and dynamical mean field theory calculations produce a 0 K first order transition at around this composition. We further estimate the temperature-dependence of the transition from thermodynamic considerations and find that a discontinuous insulator–metal transition can be reproduced theoretically and implies a narrow insulator–metal phase coexistence with x . Finally, muon spin rotation ( µ SR) measurements suggest that there are non-static magnetic moments in the system that may be understood in the context of the first order nature of the 0 K transition and its associated phase coexistence regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phase transitions and dimensional cross-over in layered confined solids

The nature of solid phases and cross-over of order–disorder phase transitions from two-dimensional (2D) layers to three-dimensional (3D) bulk in confined atomic systems remain largely unexplained. To this end, we consider noble gases and aluminum confined between graphene sheets at different pressures and temperatures. Using crystal structure search methods and molecular dynamics based on machine-learned potentials with quantum-mechanical accuracy, we identify structures of multilayer confined solids that deviate from simple close packing. Upon heating, we find that confined 2D monolayers melt according to the two-step continuous Kosterlitz–Thouless–Halperin–Nelson–Young theory. However, multilayer solids transition continuously into an intermediate layered-hexatic phase before melting discontinuously into an isotropic liquid. This intermediate phase persists at least up to 12 layers studied here. This change can be qualitatively understood based on the cross-over from 2D topological defects toward 3D ones during melting as the number of layers increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structure evolution of Bi 4 O 7 under high pressure

X-ray diffraction and Raman spectroscopy measurements were used to study the structure evolution of Bi 4 O 7 during compression. Two isostructural phase transitions were observed under high pressure, with the first transition to phase II occurring at approximately 3.0 (2) GPa and the second to phase III occurring at approximately 13.0 (5) GPa. The pressure–volume ( P – V ) curve was found to be discontinuous at those two pressure transition boundaries. By fitting the P – V curves in three different stages, the bulk moduli were estimated to be approximately 101 (2), 68 (2) and 172 (3) GPa. Such large differences in the bulk moduli confirm two isostructural phase changes in the three stages. An irreversible amorphization process was found to start at approximately 20 (1) GPa, and the sample gradually becomes fully amorphous during compression at 30 (1) GPa.

Chemistry↗
DOE OSTI2022

High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA): Structural Determination and Piezochromism

Understanding phase transitions in energetic materials is crucial for developing predictive models of detonation. 2,4,6-Trinitro-3-bromoanisole (TNBA), an energetic material, was studied in its single-crystal form up to pressures of 45 GPa in a diamond anvil cell. The material was characterized by using X-ray, Raman, and optical transmission measurements. From single-crystal X-ray diffraction, the ambient structure of TNBA was determined which crystallizes in the P2 1 /c space group having four molecular units per unit cell. The X-ray data up to 9.2 GPa were fitted to a third-order Birch–Murnaghan equation of state by using the parameters K o = 13.2(2.4) GPa and K p = 5.1(1.4). Between 6.8 and 7.3 GPa, a phase transition was inferred in TNBA from concurrent fading of X-ray diffraction, disappearance of Raman peaks, increase in sample fluorescence, and discontinuous color change. The new phase was consistent with an amorphous state of at least partially intact molecules judging from the presence of higher-order Raman modes and irreversibility of the Raman spectra upon release. Piezochromism was observed with the translucent yellow TNBA gradually darkening and becoming opaque black at ~25 GPa. This correlated to the absorption edge gradually shifting to the red in the visible spectrum. Signs of two possible additional structural transitions were detected in the 32.4–41.0 GPa range as suggested by a jump in the absorption edge, the irreversible changes in the absorption spectrum upon release to ambient pressure, and by the lack of Raman modes in recovered samples. Here, the crystal and electronic structures of TNBA were also investigated up to 10 GPa by using DFT calculations and crystal structure prediction (CSP) simulations. In agreement with the experimentally observed transition at 7 GPa, the simulations at 10 GPa found a bevy of polymorphs lower in enthalpy and higher in density than P2 1 /c. The lowest calculated enthalpy structure was determined to be P2 1 2 1 2 1 , being in a different space group than the ambient experimental result.

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

Measurement of Thermal Conductivity in a Supercooled Hydrogel-Salt Complex Near Its Phase Transition

Solid-liquid phase transitions, i.e. solidification processes, have applications in data storage, development of novel thermoelectric materials, cooling of microelectronic substrates and air conditioning condensers. Standard analyses of solidification (Stefan problem) assume constant thermal properties of the solid and liquid sides. It is not known how these properties change across the spatial transition interface, though most studies report a discontinuity in the solid and liquid properties through the transition temperature [1]. When the phase transition releases enthalpy, recent research has shown if the phonon or electron transport time is of the same order of magnitude as the time scale of the atomic transformation, this increases the heat capacity of the solid material at temperatures near the phase transition temperature [2]. A fundamental understanding of the phase transition may help shed light on the molecular origins of supercooling and spontaneous nucleation, which will help with applications involving them. We report studies of supercooling and nucleation of sodium sulfate decahydrate, a salt hydrate which is of recent interest in thermal storage, and of a hydrogel-sodium sulfate complex which shows limited supercooling. We will also report the measurement of their thermal properties during the phase transition process. This will be done with a hot-wire setup which produces small temperature changes of the order of ~1 C.

crystallization, phase transformation, thermal con↗
DOE OSTI2022

Universal relations for neutron star 𝑓-mode and 𝑔-mode oscillations

Among the various oscillation modes of neutron stars, 𝑓- and 𝑔- modes are the most likely to be ultimately observed in binary neutron star mergers due to their relatively large coupling and shared frequencies with tidal excitations. The 𝑓-mode frequency and damping time are known to correlate in normal neutron stars with their compactness, and previous fits to hadronic stars are extended and shown to be valid for an extremely broad sampling of equations of state using a piecewise polytropic parametrization scheme for hadrons and a constant sound-speed parametrization for quark matter. Separate fits applicable to quark (self-bound) stars are improved. Much more significant correlations exist with tidal deformability, and therefore with moment of inertia and quadrupole moment. It is conclusively demonstrated that these correlations are the same for all types of stars, whether hadronic, hybrid, or pure quark, and its accuracy is quantified. A novel 1-node branch of the 𝑓-mode that occurs in low-mass hybrid stars in a narrow mass range just beyond the critical mass necessary for a phase transition to appear is identified. This 1-node branch shows the largest, but still small, deviations from the universal correlation for any configuration. It is characterized by a nonmonotonic relation between neutron star mass and 𝑓-mode frequency, in contrast to the behavior otherwise observed in normal, quark and hybrid stars. The 𝑔-mode only exists in matter with a nonbarotropic equation of state involving temperature, chemical potential or composition (such as being out of beta equilibrium), or a phase transition in barotropic matter. Here, the 𝑔-mode therefore could serve as a probe for studying phase transitions in hybrid stars. In contrast with the 𝑓-mode, 𝑔-mode frequencies do not correlate well with tidal deformability, but depend strongly on properties of the transition (the density and the magnitude of the discontinuity) at the transition. Imposing causality and maximum mass constraints, a fit involving neutron star and phase transition properties is found and the 𝑔-mode frequency is determined to have an upper bound of about 1.25 kHz. However, if the sound speed 𝑐𝑠 in the inner core at densities above the phase transition density is restricted to 𝑐$^{2}_{𝑠}$ ≤1/3, 𝑔-mode frequencies can only reach about 0.8 kHz, which are significantly lower than 𝑓-mode frequencies (1.3–2.8 kHz). 𝑔-mode gravitational wave damping times are found to be extremely long, >10 4 s (102 s) in the inner core with 𝑐$^{2}_{𝑠}$ ≤1/3 (1), in comparison with 𝑓-mode damping times (0.1–1 s).

Composition of astronomical objects↗
DOE OSTI2021

Quantum phase transitions in long-range interacting hyperuniform spin chains in a transverse field

Hyperuniform states of matter are characterized by anomalous suppression of long-wavelength density fluctuations. While most of the interesting cases of disordered hyperuniformity are provided by complex many-body systems such as liquids or amorphous solids, classical spin chains with certain long-range interactions have been shown to demonstrate the same phenomenon. Such spin-chain systems are ideal models for exploring the effects of quantum mechanics on hyperuniformity. It is well-known that the transverse field Ising model shows a quantum phase transition (QPT) at zero temperature. Under the quantum effects of a transverse magnetic field, classical hyperuniform spin chains are expected to lose their hyperuniformity. High-precision simulations of these cases are complicated because of the presence of highly nontrivial long-range interactions. We perform an extensive analysis of these systems using density matrix renormalization group simulations to study the possibilities of phase transitions and the mechanism by which they lose hyperuniformity. Even for a spin chain of length 30, we see discontinuous changes in properties like the “τ order metric” of the ground state, the measure of hyperuniformity, and the second cumulant of the total magnetization along the x-direction, all suggestive of first-order QPTs. An interesting feature of the phase transitions in these disordered hyperuniform spin chains is that, depending on the parameter values, the presence of a transverse magnetic field may lead remarkably to an increase in the order of the ground state as measured by the “τ order metric,” even if hyperuniformity is lost. Therefore, it would be possible to design materials to target specific novel quantum behaviors in the presence of a transverse magnetic field. Our numerical investigations suggest that these spin chains can show no more than two QPTs. We further analyze the long-range interacting spin chains via the Jordan-Wigner mapping onto a system of spinless fermions, showing that under the pairwise-interaction approximation and a mean-field treatment, there can be at most two quantum phase transitions. Here, based on these numerical and theoretical explorations, we conjecture that for spin chains with long-range pair interactions that have convergent cosine transforms, there can be a maximum of two quantum phase transitions at zero temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Interface Modes in Inspiralling Neutron Stars: A Gravitational-Wave Probe of First-Order Phase Transitions

At the extreme densities in neutron stars, a phase transition to deconfined quark matter is anticipated. Yet masses, radii, and tidal deformabilities offer only indirect measures of a first-order phase transition, requiring many detections to resolve or being ineffective observables if the discontinuity exists at lower densities. Here, we report on a smoking-gun gravitational-wave signature of a first-order transition: the resonant tidal excitation of an interface mode. Using relativistic perturbation theory with an equation-of-state family informed by chiral effective field theory, we show that such a resonance may be detectable with next-generation interferometers and possibly already with LIGO A+ for sufficiently loud events.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Structural features of solid-solid phase transitions and lattice dynamics in U 3 O 8

Triuranium octoxide (U 3 O 8 ) undergoes an orthorhombic to hexagonal structural phase transition near Ts=305°C, and a separate nonstructural phase transition at Tc=210°C. The later transition has previously been associated with temperature-induced fluctuations in the uranium oxidation state. A discontinuity in the slope of electrical conductivity versus temperature measurement at 210°C has supported this idea. The orthorhombic phase has three crystallographic sites in two distinct oxidation configurations [2 U(V) and 1 U(VI)], whereas the hexagonal phase has one distinct uranium site. High-resolution x-ray diffraction measurements eliminate the possibility of superlattice Bragg reflections to less than 0.2 e - scattering power and U 3 O 8 is not metallic; consequently, the presence of oxidation fluctuations is required for charge balancing. Interestingly, the order-to-disorder transition occurs at a much lower temperature than the structural transition. Using temperature-dependent x-ray diffraction and Raman spectroscopy, we show anisotropic lattice expansion in the in-plane b and c lattice constants. A specific discontinuity in the temperature derivatives of the b and c lattice constants are the first reported structural signatures of the order-to-disorder transition, suggestive of a change in local U–O coordination. Phonon frequencies of U 3 O 8 measured by Raman spectroscopy show significant temperature-dependent dynamics. Redshifting of several modes between 40 and 300°C cannot be explained by unit cell expansion alone because the unit cell volume decreases in this region. Instead, we show that phonon frequencies are highly correlated with the anisotropic lattice expansion/contraction along specific crystallographic directions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Continuous recoil-driven lasing and cavity frequency pinning with laser-cooled atoms

Abstract Laser-cooled gases of atoms interacting with the field of an optical cavity are a versatile tool for quantum sensing and the simulation of quantum systems. These systems can exhibit phenomena such as self-organization phase transitions, lasing mechanisms, squeezed states and protection of quantum coherence. However, investigations of these phenomena typically occur in a discontinuous manner due to the need to reload atomic ensembles. Here we demonstrate hours-long continuous lasing from laser-cooled 88 Sr atoms loaded into a ring cavity. The required inversion to produce lasing arises from inversion in the atomic-momentum degrees of freedom, which is linked to the self-organization phase transitions and collective atomic recoil lasing observed previously only in a cyclic fashion. We find that over a broad parameter range, the sensitivity of the lasing frequency to changes in cavity frequency is significantly reduced due to an atomic loss mechanism, suggesting a potential approach for mitigating low-frequency cavity noise. Our findings open opportunities for continuous cavity quantum electrodynamics experiments and robust and continuous super-radiant lasers.

Schäfer, Vera M. (ORCID:0000000210003737)↗