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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
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 OSTI2014

Experimental and theoretical methods to study structural phase transition mechanisms in K{sub 3}WO{sub 3}F{sub 3} oxyfluoride

The results of structural phase transitions mechanisms study in K{sub 3}WO{sub 3}F{sub 3}oxyfluoride are represented by different experimental and theoretical methods. The structural phase transition anomalies at T{sub 1}=452 K and T{sub 2}=414 K of Raman and IR spectra have been analyzed. Using vibrational spectroscopy methods, the NMR-experiment has been done to clarify the nature of found phase transitions: displacive types or order-disorder types. The model of “disordered” crystal was proposed, and the results of lattice dynamics calculation in frameworks of the generalized Gordon–Kim method of ordered (R3) and “disordered” crystals were compared. The high pressure phases were studied by the Raman technique too. - Graphical abstract: (1) Two possible configuration of octahedra. (2). All phases Raman lines of octahedra. (3) All phases IR lines of octahedra. (4) NMR spectra of all phases. - Highlights: • The results of study oxyfluoride K{sub 3}WO{sub 3}F{sub 3} are represented by Raman, IR, NMR technique. • The high pressure phases were studied by the Raman technique. • The anionic octahedra [WO{sub 3}F{sub 3}]{sup 3−} are not ordered below the both phase transitions. • The ferroelectric phase is realized due to the shift of atoms without F/O ordering. • Both of found phase transitions are close to the second order.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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↗
DOE OSTI2016

Quark–hadron phase transition in massive gravity

We study the quark–hadron phase transition in the framework of massive gravity. We show that the modification of the FRW cosmological equations leads to the quark–hadron phase transition in the early massive Universe. Using numerical analysis, we consider that a phase transition based on the chiral symmetry breaking after the electroweak transition, occurred at approximately 10 μs after the Big Bang to convert a plasma of free quarks and gluons into hadrons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Atomistic description for temperature-driven phase transitions in BaTiO 3

Barium titanate (BaTiO 3 ) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this paper, we develop a classical interatomic potential for BaTiO 3 within the framework of the bond-valence theory. The force field is parametrized from first-principles results, enabling accurate large-scale molecular dynamics (MD) simulations at finite temperatures. Overall, our model potential for BaTiO 3 reproduces the temperature-driven phase transitions in isobaric-isothermal ensemble (NPT) MD simulations. This potential allows for the analysis of BaTiO 3 structures with atomic resolution. By analyzing the local displacements of Ti atoms, we demonstrate that the phase transitions of BaTiO 3 exhibit a mix of order-disorder and displacive characters. Besides, from a detailed observation of structural dynamics during phase transition, we discover that the global phase transition is associated with changes in the equilibrium value and fluctuations of each polarization component, including the ones already averaging to zero, Contrary to the conventional understanding that temperature increase generally causes bond-softening transition, the x-polarization component (the one which is polar in both the orthorhombic and the tetragonal phases) exhibits a bond-hardening character during the orthorhombic-to-tetragonal transition. These results provide further insight about the temperature-driven phase transitions in BaTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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.↗
DOE OSTI2017

Highly responsive ground state of PbTaSe 2 : Structural phase transition and evolution of superconductivity under pressure

Transport and magnetic studies of PbTaSe 2 under pressure suggest the existence of two superconducting phases with the low temperature phase boundary at ~ 0.25 GPa that is defined by a very sharp, first order, phase transition. The first order phase transition line can be followed via pressure dependent resistivity measurements, and is found to be near 0.12 GPa near room temperature. Transmission electron microscopy and x-ray diffraction at elevated temperatures confirm that this first order phase transition is structural and occurs at ambient pressure near ~ 425 K. The new, high temperature/high pressure phase has a similar crystal structure and slightly lower unit cell volume relative to the ambient pressure, room temperature structure. Based on first-principles calculations this structure is suggested to be obtained by shifting the Pb atoms from the 1 a to 1 e Wyckoff position without changing the positions of Ta and Se atoms. PbTaSe 2 has an exceptionally pressure sensitive, structural phase transition with Δ T s / Δ P ≈ -1400 K/GPa near room temperature, and ≈ -1700 K/GPa near 4 K. This first order transition causes a ~ 1 K (~ 25 % ) steplike decrease in T c as pressure is increased through 0.25 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Phase Transitions in Tetramethylammonium Hexachlorometalate Compounds (TMA) 2 MCl 6 (M = U, Np, Pt, Sn, Hf, Zr)

A study of the phase transitions occurring in tetramethylammonium hexachlorometalate compounds with M = U IV , Np IV , Zr IV , Sn IV , Hf IV and Pt IV were performed using single-crystal X-ray diffraction across the temperature range 120 - 400K. When the crystals were cooled, movement of the octahedral [MCl 6 ] 2- anions induces a phase transition from Fm3m to Fd3c with a doubling of the unit cell. For the actinide compounds, no correlation between the f-electron configuration and the transition temperature was observed, instead, a correlation between the transition temperatures and both the [MCl 6 ] 2- anion and the TMA cation size is highlighted. Two phase transitions were observed and characterized. The first phase transition occurs with the ordering of the TMA cation and the second from a rotation of the [MCl 6 ] 2- octahedra. A third phase transition was observed at lower temperatures and was ascribed to a tetragonal distortion of the [MCl 6 ] 2- anions. Synthesis and study of their deuterated compounds did not show a significant isotope effect. As a result, Raman spectra performed on the protonated and deuterated compounds indicate only weak hydrogen bonding interactions between the TMA cations and the [MCl 6 ] 2- octahedra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Domain wall formation in late-time phase transitions

We examine domain wall formulation in late time phase transitions. We find that in the invisible axion domain wall phenomenon, thermal effects alone are insufficient to drive different parts of the disconnected vacuum manifold. This suggests that domain walls do not form unless either there is some supplemental (but perhaps not unreasonable) dynamics to localize the scalar field responsible for the phase transition to the low temperature maximum (to an extraordinary precision) before the onset of the phase transition, or there is some non-thermal mechanism to produce large fluctuations in the scalar field. The fact that domain wall production is not a robust prediction of late time transitions may suggest future directions in model building.

Kolb, Edward W.↗
DOE OSTI2019

Photo-Induced Vacancy Ordering and Phase Transition in MoTe 2

We demonstrate here that nonequilibrium dynamics plays a central role in the photo-induced 2H-to-1T’ phase transition of MoTe 2 . The phase transition is initiated by a local ordering of Te vacancies, followed by a 1T’ structural change in the original 2H lattice. The local 1T’ region serves as a seed to gather more vacancies into ordering and subsequently to induce a further growth of the 1T’ phase. Remarkably, this process is controlled by photo-generated excited carriers as they enhance vacancy diffusion, increase the speed of vacancy ordering, and are hence vital to the 1T’ phase transition. This mechanism can be contrasted to the current model requiring a collective sliding of a whole Te atomic layer, which is thermodynamically highly unlikely. By uncovering the key roles of photo excitations, our findings may have prime implications to fine control phase transitions in transition-metal dichalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Topological Phase Transitions in Multicomponent Superconductors

We study the phase transition between a trivial and a time-reversal-invariant topological superconductor in a single-band system. By analyzing the interplay of symmetry, topology, and energetics, we show that for a generic normal state band structure, the phase transition occurs via extended intermediate phases in which even- and odd-parity pairing components coexist. For inversion-symmetric systems, the coexistence phase spontaneously breaks time-reversal symmetry. For noncentrosymmetric superconductors, the low-temperature intermediate phase is time-reversal breaking, while the high-temperature phase preserves time-reversal symmetry and has topologically protected line nodes. Furthermore, with approximate rotational invariance, the system has an emergent U (1) × U (1) symmetry, and novel topological defects, such as half vortex lines binding Majorana fermions, can exist. We analytically solve for the dispersion of the Majorana fermion and show that it exhibits small and large velocities at low and high energies. Finally, relevance of our theory to superconducting pyrochlore oxide Cd 2 Re 2 O 7 and half-Heusler materials is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Pressure-induced isostructural phase transition and charge transfer in superconducting FeSe

Here, we present extensive investigations of the crystallographic phase diagram and electronic properties of the Fe-based superconductor FeSe under extreme conditions (high pressure (HP) and low temperature (LT)) by synchrotron X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS). An isostructural phase transition (Tetragonal (T) →high-pressure Tetragonal (T')) is discovered in FeSe at ~2.8 GPa based on the axial ratio c/a with finer pressure step as observed in Fe-As-based superconductor such as EuFe 2 As 2 . We also find a pressure-induced T' → MnP-type phase transition at 7.6 GPa in FeSe, which is consistent with the documented pressure-induced high-spin → low-spin transition (~6–7 GPa). These results reveal the pressure-induced structural phase transition sequence in FeSe at room temperature to be T → T' → T'+MnP-type at pressures of 0–10.6 GPa, enriching the crystallographic phase diagram. The HPLT XRD data also indicate that a sluggish structural phase transition ( Cmma → Pnma ) begins at 7.5 GPa, and these two phases coexist up to 26.5 GPa. The HP X-ray absorption near-edge spectroscopy (XANES) measurement shows that E o of Se experiences a pressure-induced shift to high energy, evidencing strongly charge transfer between Fe and Se under high pressure. Our results shed lights on the correlation between crystallographic/electronic structure and superconductivity in this material.

36 MATERIALS SCIENCE↗