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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

False vacuum decay in Jordan-Brans-Dicke cosmologies

The bubble nucleation rate in a first-order phase transition taking place in a background Jordan-Brans-Dicke cosmology is examined. The leading order terms in the nucleation rate when the Jordan-Brans-Dicke field is large (i.e., late times) are computed by means of a Weyl rescaling of the fields in the theory. It is found that despite the fact that the Jordan-Brans-Dicke field (hence the effective gravitational constant) has a time dependence in the false vacuum at late times the nucleation rate is time independent.

Holman, Richard↗
DOE OSTI2023

Cyclic versus Linear Alkylammonium Cations: Preventing Phase Transitions at Operational Temperatures in 2D Perovskites

Two-dimensional lead halide perovskites offer numerous attractive features for optoelectronics owing to their soft, deformable lattices and high degree of chemical tunability. While alteration of the metal and halide ions gives rise to significant modification of the bandgap energy, the organic spacer cations offer in-roads to tuning phase behavior and more subtle functionalities in ways that remain to be understood. Here, we study six variations of 2D perovskites changing only the organic spacer cations and demonstrate that these components intrinsically impact material response in important ways such as altering crystallographic structure, temperature-induced phase transitions, and photoluminescence emission. Two-dimensional perovskites containing commonly utilized aliphatic linear spacers, such as butylammonium, undergo phase transitions near room temperature. These transitions and temperature changes induce spacer-dependent variations in the emission spectra. Conversely, 2D perovskites comprising cyclic aliphatic spacers, such as cyclobutylammonium, are found to lack first-order phase transitions. These cyclic molecules are more sterically hindered within the crystal lattice, leading to temperature-induced contraction or expansion along certain crystallographic planes but no other significant thermal effects; additionally, they undergo changes in their emission spectra that cannot be explained by simple thermal expansion. Finally, given the similarities in the dielectric and chemical makeup of this set of six alkylammonium molecules, these results are unexpected and suggest a large structural and thermal phase space via spacer manipulation that could lead to improved 2D perovskite functionalization.

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

A Landau–Devonshire analysis of strain effects on ferroelectric Al 1-x Sc x N

We present a thermodynamic analysis of the recently discovered nitride ferroelectric materials using the classic Landau–Devonshire approach. Electrostrictive and dielectric stiffness coefficients of Al 1-x Sc x N with a wurtzite structure (6 mm) are determined using a free energy density function assuming a hexagonal parent phase (6/mmm), with the first-order phase transition based on the dielectric stiffness relationships. The results of this analysis show that the strain sensitivity of the energy barrier is one order of magnitude larger than that of the spontaneous polarization in these wurtzite ferroelectrics, yet both are less sensitive to strain compared to classic perovskite ferroelectrics. These analysis results reported here explain experimentally reported sensitivity of the coercive field to elastic strain/stress in Al 1-x Sc x N films and would enable further thermodynamic analysis via phase field simulation and related methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Structural Distortions and Uniaxial Negative Thermal Expansion in the Polar Dion–Jacobson Oxide RbNdTa 2 O 7

We provide deeper insight into the crystal structures, sequential structural phase transitions (I2cm → Cmce → I4/mcm → P4/mmm), thermal expansion, and electronic properties of the n = 2 Dion–Jacobson polar oxide RbNdTa 2 O 7 , through X-ray powder diffraction, neutron powder diffraction, Raman studies, and density functional theory calculations. We observed a uniaxial negative thermal expansion (NTE) across the first-order transition, I2cm → Cmce, where the unit cell contracts along the c-axis, which is driven by a contraction of the NdTa 2 O 6 layer. Here, this NTE occurs within the temperature range of the first-order phase transition and contrasts with the corkscrew mechanism typically observed in Ruddlesden–Popper phases. In RbNdTa 2 O 7 , the I2cm (hybrid improper ferroelectric) → Cmce (antipolar) transition involves crucial changes in the bond lengths of Nd and Ta polyhedra, coupled with polar to antipolar displacement of the Nd ions, leading to a net contraction in the NdTa 2 O 6 layer along the c-axis, while preserving the overall octahedral tilting magnitude. This transition highlights the intricate interplay between the Nd and Ta coordination and the associated TaO 6 distortions. Temperature-dependent Raman spectra analysis further confirms the first-order structural transition and associated NTE, providing evidence for increased bond stiffness across this transition. Additionally, using neutron powder diffraction, we have determined that the transition I4/mcm → P4/mmm occurs at approximately 1150 K. Finally, we have calculated from DFT + U, the partial density of states, the energy bandgaps, and effective masses of the charge carriers of the polar ground structure.

Chemical structure↗
DOE OSTI2022

Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi

Intermetallic GdNi adopts a CrB type of crystal structure (space group Cmcm), and it orders ferromagnetically via a second-order phase transition at 70 K, exhibiting unusually strong spontaneous striction along the three independent crystallographic axes in the ferromagnetically ordered state. Here we introduce a microscopic model to describe anisotropic changes of lattice parameters and elastic contribution to magnetocaloric effect of GdNi. In the model, results of density functional theory (DFT) calculations are used as inputs into a Hamiltonian that includes elastic energy of an anisotropic crystal lattice, exchange interactions, and Zeeman effect. The magnetic and elastic Hamiltonians are coupled through an anisotropic Bean-Rodbell model of magnetoelastic interactions. This coupling gives rise to anisotropic changes in the lattice parameters observed experimentally, and the model reveals good to reasonable agreements between the current theoretical results and earlier experimental data, thus validating the model within the limits of assumptions made. We also show that DFT calculations with 4f electrons of Gd treated as core electrons lead to a more adequate estimate of elastic constants of GdNi in comparison with the LDA + U method where 4f electrons are treated as valence electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

QCD Equation of State and Phase Diagram from Holographic Black Holes

By using the AdS/CFT correspondence, we construct an Einstein-Maxwell-Dilaton model to map the thermodynamics of strongly interacting matter. The holographic model, constrained to reproduce the lattice QCD equation of state at zero baryon chemical potential, predicts a critical end point and a first order phase transition line. We also obtain the equation of state of the model for a large region of the phase diagram. We characterize the crossover transition region by two lines, one associated to the inflection of the second order baryon susceptibility, and another one associated to the minimum of the square of the speed of sound along trajectories of constant entropy per baryon number. We observe that both lines merge at the critical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Two Polymorphs of BaZn 2 P 2 : Crystal Structures, Phase Transition, and Transport Properties

Here, the novel α-BaZn 2 P 2 structural polymorph has been synthesized and structurally characterized for the first time. Its structure, elu-cidated from single crystal X-ray diffraction, indicates that the compound crystallizes in the orthorhombic α-BaCu 2 S 2 structure type, with unit cell parameters a = 9.7567(14) Å, b = 4.1266(6) Å, and c = 10.6000(15) Å. With β-BaZn 2 P 2 being previously iden-tified as belonging to the ThCr 2 Si 2 family, and with the precedent of structural phase transitions between the α-BaCu 2 S 2 type and the ThCr 2 Si 2 type, the potential for the pattern to be extended to the two different structural forms of BaZn 2 P 2 was explored. Thermal analysis suggest that a first order phase transition occurs at ~1123 K, whereby the low-temperature orthorhombic α-phase transforms to a high-temperature tetragonal β-BaZn 2 P 2 ; the structure of which was also studied and confirmed by single-crystal X-ray diffraction. Preliminary transport properties and band structure calculations indicate that α-BaZn 2 P 2 is a p-type, narrow-gap semiconductor with a direct bandgap (Eg) of 0.5 eV. The Seebeck coefficient, S(T), for the material increases steadily from the room temperature value of 119 µV/K to 184 µV/K at 600 K. The electrical resistivity of α-BaZn 2 P 2 is relatively high, on the order of 40 mΩ·cm, and the ρ(T) dependence shows gradual decrease upon heating. Such behavior is comparable to those of the typical semimetals or degenerate semiconductors. Although the observed values of the as-synthesized samples are not optimal, the carrier concentration can apparently be tuned to fall between the values of metals and semiconductors, thus providing an open window for optimizing this phase towards achieving an enhanced thermoelectric figure of merit zT. The calculated indirect band gap for the β-BaZn 2 P 2 phase is Eg = 0.03 eV which is about an order of magnitude lower than that of α-BaZn 2 P 2 . It is expected that the cage-like structural motif and layered structure possessed by α-BaZn 2 P 2 and β-BaZn 2 P 2 phases, respectively, would promote the realiza-tion of a low thermal conductivity in both compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Confronting new NICER mass-radius measurements with phase transition in dense matter and twin compact stars

The (re)analysis of data on the X-ray emitting pulsars PSR J0030+0451 and J0740+6620, as well as new results on PSR J0437-4715 and J1231-1411, are confronted with the predictions of the equation of state (EoS) models allowing for strong first-order phase transition for the mass-radius (M-R) diagram. Here, we use models that are based on a covariant density functional (CDF) EoS for nucleonic matter at low densities and a quark matter EoS, parameterized by the speed of sound, at higher densities. To account for the variations in the ellipses for PSR J0030+0451 obtained from different analyses, we examined three scenarios to assess their consistency with our models, focusing particularly on the potential formation of twin stars. We found that in two scenarios, where the ellipses for PSR J0030+0451 and J0437-4715 with masses close to the canonical mass ∼ 1.4 M ⊙ are significantly separated, our models allow for the presence of twin stars as a natural explanation for potential differences in the radii of these stars.

X-ray binaries↗
DOE OSTI2021

A quantum material spintronic resonator

In a spintronic resonator a radio-frequency signal excites spin dynamics that can be detected by the spin-diode effect. Such resonators are generally based on ferromagnetic metals and their responses to spin torques. New and richer functionalities can potentially be achieved with quantum materials, specifically with transition metal oxides that have phase transitions that can endow a spintronic resonator with hysteresis and memory. Here we present the spin torque ferromagnetic resonance characteristics of a hybrid metal-insulator-transition oxide/ ferromagnetic metal nanoconstriction. Our samples incorporate V 2 O 3 , with Ni, Permalloy (Ni 80 Fe 20 ) and Pt layers patterned into a nanoconstriction geometry. The first order phase transition in V 2 O 3 is shown to lead to systematic changes in the resonance response and hysteretic current control of the ferromagnetic resonance frequency. Further, the output signal can be systematically varied by locally changing the state of the V 2 O 3 with a dc current. These results demonstrate new spintronic resonator functionalities of interest for neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A Landau-Devonshire Approach of Elastic Strain Effects on Ferroelectric Al1-xScxN

Landau-Devonshire thermodynamic modeling enables the phenomenological description of ferroelectrics. 1 The approach has been validated across a wide range of ferroelectric materials from the first ferroelectric discovered, Rochelle Salt, to recent HfO2-based materials. 2-4 Extension to what is now referred to as the Landau-Ginsburg-Devonshire model enables rigorous investigation of polarization boundaries and reorientation, phase transformations, and domain formation/evolution. We present a thermodynamic analysis of the recently discovered nitride ferroelectric materials 5-7 using the classic Landau-Devonshire approach. The electrostrictive and dielectric stiffness coefficients of Al1-xScxN with wurtzite structure (6mm) are determined using a free energy density function assuming a hexagonal parent phase (6/mmm), with the first order phase transition based on the dielectric stiffness relationships (Fig. 1). The results of this analysis show that the strain sensitivity of the energy barrier is one order of magnitude larger than that of the spontaneous polarization in these wurtzite ferroelectrics, yet both are less sensitive to strain compared to classic perovskite ferroelectrics (Fig. 2). These analysis results reported here explain experimentally reported sensitivity of coercive field to elastic strain/stress in Al1-xScxN films, and would enable further thermodynamic analysis via phase field simulation and related methods.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2025

Liquid-liquid phase transition of hydrogen and its critical point: Analysis from ab initio simulation and a machine-learned potential

We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. We show that an accurate NequIP model, an E(3)-equivariant neural network potential, accurately reproduces the phase transition present in PBE. Moreover, the computational efficiency of this model allows for substantially longer molecular dynamics trajectories, enabling us to perform a finite-size scaling (FSS) analysis to distinguish between a crossover and a true first-order phase transition. Here, we locate the critical point of this transition, the liquid-liquid phase transition (LLPT), at 1200-1300 K and 155-160 GPa, a temperature lower than most previous estimates and close to the melting transition.

08 HYDROGEN↗
DOE OSTI2023

Charge Density Wave Order and Electronic Phase Transitions in a Dilute d ‐Band Semiconductor

Abstract As one of the most fundamental physical phenomena, charge density wave (CDW) order predominantly occurs in metallic systems such as quasi‐1D metals, doped cuprates, and transition metal dichalcogenides, where it is well understood in terms of Fermi surface nesting and electron–phonon coupling mechanisms. On the other hand, CDW phenomena in semiconducting systems, particularly at the low carrier concentration limit, are less common and feature intricate characteristics, which often necessitate the exploration of novel mechanisms, such as electron–hole coupling or Mott physics, to explain. In this study, an approach combining electrical transport, synchrotron X‐ray diffraction, and density‐functional theory calculations is used to investigate CDW order and a series of hysteretic phase transitions in a dilute d ‐band semiconductor, BaTiS 3 . These experimental and theoretical findings suggest that the observed CDW order and phase transitions in BaTiS 3 may be attributed to both electron–phonon coupling and non‐negligible electron–electron interactions in the system. This work highlights BaTiS 3 as a unique platform to explore CDW physics and novel electronic phases in the dilute filling limit and opens new opportunities for developing novel electronic devices.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Wetting, multilayer adsorption, and interface phase transitions

When two fluid phases coexist near their mutual critical point, one fluid phase forms a layer which intrudes between the other fluid phase and any third phase that happens to be present. As the two fluid phases are taken away from their critical point, a phase transition often occurs such that the intruding layer vanishes. Recent evidence is presented that the transition from the complete wetting (intruding layer) configuration to the incomplete wetting (three-phase contact) configuration is a first-order phase transition. The thickness of the intruding layers has been measured for diverse systems. These data are not fully understood. The intruding layers are extreme examples of multilayer adsorption. Certain theories predict that a 'prewetting' transition from high adsorption to low adsorption is associated with the transition from complete wetting to incomplete wetting. Present search for this transition is inconclusive.

Moldover, M. R.↗
DOE OSTI2023

Phase transition amplification of proton number fluctuations in nuclear collisions from a transport model approach

The time evolution of particle number fluctuations in nuclear collisions at intermediate energies (E lab = 1.23–10⁢A GeV) is studied by means of the UrQMD-3.5 transport model. The transport description incorporates baryonic interactions through a density-dependent potential. This allows for an implementation of a first-order phase transition including a mechanically unstable region at large baryon density. The scaled variance of the baryon and proton number distributions is calculated in the central cubic spatial volume of the collisions at different times. A significant enhancement of fluctuations associated with the unstable region is observed. This enhancement persists to late times, reflecting a memory effect for the fluctuations. The presence of the phase transition has a much smaller influence on the observable event-by-event fluctuations of protons in momentum space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

High-order cumulants and correlation functions near the critical point from molecular dynamics

We present a systematic investigation of particle-number fluctuations in the crossover region near the critical end point of a first-order phase transition using molecular dynamics simulations of the classical Lennard-Jones fluid. We extend our prior studies to third- and fourth-order cumulants in both coordinate- and momentum-space acceptances and integrated correlation functions (factorial cumulants). We find that, even near the critical point, non-Gaussian cumulants equilibrate on timescales comparable to those of the second-order cumulants, but show stronger finite-size effects. The presence of interactions and of the critical point leads to strong deviations of the cumulants from the ideal-gas baseline in coordinate space; these deviations are expected to persist in momentum space in the presence of collective expansion. In particular, the kurtosis becomes strongly negative, κσ 2 ≪ − 1 , on the crossover side of the critical point. However, this signal is significantly diluted once an efficiency cut used to distinguish protons from baryons is applied, leading to |κσ 2 | ≲ 1 even in the presence of the critical point. We discuss our results in the context of ongoing measurements of proton-number cumulants in heavy-ion collisions in RHIC-BES-II.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Solving puzzles in deformed JT gravity: phase transitions and non-perturbative effects

Recent work has shown that certain deformations of the scalar potential in Jackiw-Teitelboim gravity can be written as double-scaled matrix models. However, some of the deformations exhibit an apparent breakdown of unitarity in the form of a negative spectral density at disc order. We show here that the source of the problem is the presence of a multi-valued solution of the leading order matrix model string equation. While for a class of deformations we fix the problem by identifying a first order phase transition, for others we show that the theory is both perturbatively and non-perturbatively inconsistent. Aspects of the phase structure of the deformations are mapped out, using methods known to supply a non-perturbative definition of undeformed JT gravity. Some features are in qualitative agreement with a semi-classical analysis of the phase structure of two-dimensional black holes in these deformed theories.

2D gravity↗
DOE OSTI2024

Laser-induced quenching of metastability at the Mott insulator to metal transition

There is growing interest in strongly correlated insulator thin films because the intricate interplay of their intrinsic and extrinsic state variables causes memristive behavior that might be used for biomimetic devices in the emerging field of neuromorphic computing. Here, in this study, we find that laser irradiation tends to drive V 2 ⁢O 3 from supercooled/superheated metastable states toward thermodynamic equilibrium, most likely in a nonthermal way. We study thin films of the prototypical Mott-insulator V2⁢O3, which show spontaneous phase separation into metal-insulator herringbone domains during the Mott transition. Here, we use low-temperature microscopy to investigate how these metal-insulator domains can be modified by scanning a focused laser beam across the thin film surface. We find that the response depends on the thermal history: When the thin film is heated from below the Mott transition temperature, the laser beam predominantly induces metallic domains. On the contrary, when the thin film is cooled from a temperature above the transition, the laser beam predominantly induces insulating domains. Very likely, the V 2 ⁢O 3 thin film is in a superheated or supercooled state, respectively, during the first-order phase transition, and the perturbation by a laser beam drives these metastable states into stable ones. This way, the thermal history is locally erased. Our findings are supported by a phenomenological model with a laser-induced lowering of the energy barrier between the metastable and equilibrium states.

Materials Science↗
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↗