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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Probing the lattice structure of dynamically compressed and released single crystal iron through the alpha to epsilon phase transition

In this work, experiments using broadband Laue x-ray diffraction (XRD) were used to examine the lattice structure of dynamically compressed [100]-oriented single crystal iron samples at the Dynamic Compression Sector at the Advanced Photon Source. These experiments used 1 μm thick iron single crystal samples sandwiched between a polyimide ablator and a polycarbonate window. A 100 J, 10 ns duration laser pulse incident on the polyimide ablator was used to shock compress the iron samples to initial stresses greater than 25 GPa, exceeding the ~13 GPa alpha (body-centered-cubic or bcc structure) to epsilon (hexagonal-close-packed or hcp structure) phase transition stress. XRD measurements were performed at various times relative to the shock wave entering the iron sample: early times, <~150 ps while the initial shock waves propagated through the iron; intermediate times, after the iron equilibrated with the ablator and window reaching a plateau stress state (12 or 17 GPa) lasting several nanoseconds; and late times, during uniaxial strain release. The early time measurements show that in <~150 ps, the high-pressure hcp phase is relaxed with a c/a ratio of 1.61, contrary to previous laser shock experiments where a c/a ratio of 1.7 was inferred. In the plateau stress state and partially released states, XRD measurements showed that the hcp structure retained a c/a ratio of 1.61 with no observable changes in the microstructure. Upon stress release at ~1 GPa/ns release rate, the reverse phase transition (hcp to bcc) to the original single crystal orientation (implying a transformation memory effect) was observed to reach completion somewhere between 13 and 11 GPa, indicating little stress hysteresis under rapid uniaxial strain release. A similar memory effect for the reverse hcp to bcc transformation has been previously observed under hydrostatic compression. However, the bcc/hcp orientation relationships differ somewhat between dynamic and static compression experiments, implying that the transformation pathway under uniaxial dynamic strain differs from the Burgers mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Decoding the Mechanisms of Phase Transitions from In Situ Microscopy Observations

Abstract Analysis of the temperature‐ and stimulus‐dependent imaging data toward elucidation of the physical transformations is an ubiquitous problem in multiple fields. Here, temperature‐induced phase transition in BaTiO 3 is explored using the machine learning analysis of domain morphologies visualized via variable‐temperature scanning transmission electron microscopy (STEM) imaging data. This approach is based on the multivariate statistical analysis of the time or temperature dependence of the statistical descriptors of the system, derived in turn from the categorical classification of observed domain structures or projection on the continuous parameter space of the feature extraction‐dimensionality reduction transform. The proposed workflow offers a powerful tool for the exploration of the dynamic data based on the statistics of image representation as a function of the external control variable to visualize the transformation pathways during phase transitions and chemical reactions. This can include the mesoscopic STEM data as demonstrated here, but also optical, chemical imaging, etc., data. It can further be extended to the higher dimensional spaces, for example, analysis of the combinatorial libraries of materials compositions.

Valleti, Sai Mani Prudhvi↗
DOE OSTI2025

The varying temperature- and pressure-induced phase transition pathways in hybrid improper ferroelectric Sr 3 Sn 2 O 7

A variable-temperature and pressure single-crystal diffraction study of hybrid improper ferroelectric Sr 3 Sn 2 O 7 is reported. In combination with symmetry analysis, we reveal that the application of pressure and temperature induce distinct phase transition pathways, driven by a differing response of the octahedral rotations to these stimuli. Contrary to what has been previously predicted, we observe the ferroelectric to paraelectric phase transition between 10.17(18) and 12.13(14) GPa, meaning the hybrid improper ferroelectric phase remains stable to significantly higher pressures than expected.

Ferroelectrics↗
DOE OSTI2020

Electroweak Phase Transition with Spontaneous $Z_2$-Breaking

This work investigates a simple, representative extension of the Standard Model with a real scalar singlet and spontaneous $Z_2$ breaking, which allows for a strongly first-order phase transition, as required by electroweak baryogenesis. We perform analytical and numerical calculations that systematically include one-loop thermal effects, Coleman-Weinberg corrections, and daisy resummation, as well as evaluation of bubble nucleation. We study the rich thermal history and identify the conditions for a strongly first-order electroweak phase transition with nearly degenerate extrema at zero temperature. This requires a light scalar with mass below 50 GeV. Exotic Higgs decays, as well as Higgs coupling precision measurements at the LHC and future collider facilities, will test this model. Additional information may be obtained from future collider constraints on the Higgs self-coupling. Gravitational-wave signals could potentially be probed by future gravitational wave experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Topological phase transition to a hidden charge density wave liquid

Charge density waves (CDWs), electronic crystals that form within a host solid, have long been speculated to melt into a spatially textured electronic liquid. Though they have not been previously detected, liquid CDWs may nonetheless be fundamental to the phase diagrams of many correlated electron systems, including high temperature superconductors and quantum Hall states. In one of the most promising candidate materials capable of hosting a liquid CDW, 1T-TaS2, a structural phase transition impedes its observation. Here, by irradiating the material with a femtosecond light pulse, we circumvent the structural phase transition to reveal how topological defect dynamics govern the otherwise invisible CDW correlations. Upon photoexcitation, the CDW diffraction peaks broaden azimuthally, initially revealing a hexatic state. At higher temperatures, photoexcitation completely destroys translational and orientational order and only a ring of diffuse scattering is observed, a key signature of a liquid CDW. Our work provides compelling evidence for a defect-unbinding transition to a CDW liquid and presents a protocol for uncovering states that are hidden by other transitions in thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Potential Control of Oxygen Non-Stoichiometry in Cerium Oxide and Phase Transition Away from Equilibrium

Cerium oxide (ceria, CeO 2 ) is a technologically important material for energy conversion applications. Its activities strongly depend on redox states and oxygen vacancy concentration. Understanding the functionality of chemical active species and behavior of oxygen vacancy during operation, especially in high-temperature solid-state electrochemical cells, is the key to advance future material design. Herein, the structure evolution of ceria is spatially resolved using bulk-sensitive operando X-ray diffraction and spectroscopy techniques. During water electrolysis, ceria undergoes reduction, and its oxygen non-stoichiometry shows a dependence on the electrochemical current. Cerium local bonding environments vary concurrently to accommodate oxygen vacancy formation, resulting in changes in Ce-O coordination number and Ce 3+ /Ce 4+ redox couple. When reduced enough, a crystallographic phase transition occurs from α to an α' phase with more oxygen vacancies. Nevertheless, the transition behavior is intriguingly different from the one predicted in the standard phase diagram of ceria. This work demonstrates a feasible means to control oxygen non-stoichiometry in ceria via electrochemical potential. It also sheds light on the mechanism of phase transitions induced by electrochemical potential. For electrochemical systems, effects from a large-scale electrical environment should be taken into consideration, besides effective oxygen partial pressure and temperature.

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

Phase transitions of the ferroelectric (ND 4 ) 2 FeCl 5 ·D 2 O under magnetic field

Due to the strong coupling between magnetism and ferroelectricity, (ND 4 ) 2 FeCl 5 ·D 2 O exhibits several intriguing magnetic and electric phases. In this Letter, we include higher-order onsite anisotropic spin interactions to explain the ferroelectric phase transitions of (ND 4 ) 2 FeCl 5 ·D 2 O in a magnetic field and to produce the large weights of high-order harmonic components in the cycloid structure that are observed from neutron diffraction experiments. Moreover, we predict a new ferroelectric phase sandwiched between the FE II and FE III phases in a magnetic field. Furthermore, by emphasizing the importance of the higher-order spin anisotropic interactions, our work provides a framework to understand multiferroic materials with rich phase diagrams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Stress-induced phase transitions in nanoscale CuInP 2 S 6

Using the Landau-Devonshire approach and available experimental results, we constructed multiwell thermodynamic potential of the layered ferroelectric CuInP 2 S 6 (CIPS). The analysis of temperature dependences of the dielectric permittivity and lattice constants for different applied pressures unexpectedly reveals the critically important role of a nonlinear electrostriction in this material. With the nonlinear electrostriction included we calculated the temperature and pressure phase diagrams and spontaneous polarization of a bulk CIPS, within the assumed range of applicable temperatures and applied pressures. Using the developed thermodynamic potential, we revealed the strain-induced phase transitions in thin epitaxial СIPS films, as well as the stress-induced phase transitions in СIPS nanoparticles, the shape of which varies from prolate needles to oblate disks. Furthermore, w also revealed the strong influence of a mismatch strain, elastic stress, and shape anisotropy on the phase diagrams and polar properties of a nanoscale CIPS, and derived analytical expressions allowing for elastic control of the nanoscale CIPS polar properties. Hence obtained results can be of particular interest for the strain engineering of nanoscale layered ferroelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

On the liquid–liquid phase transition of dense hydrogen

Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first order. Cheng et al. developed a machine-learnt potential (MLP) that, in larger molecular dynamics (MD) simulations, gives a continuous transition instead. Here, we show that the MLP does not reproduce our still larger MD density-functional theory (MD-DFT) calculations as it should. Since the MLP is not a faithful surrogate for the MD-DFT, the Ref. 6 prediction of a supercritical atomic liquid is unfounded.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

High-pressure phase transitions in a laser directed energy deposited Fe-33Cu Alloy

Here, additively manufactured Fe-Cu alloys contain both equilibrium face-centered cubic (FCC) and metastable body-centered cubic (BCC) crystal structure Cu precipitates depending on their size. However, the stability of these nanoscale precipitates under extreme conditions such as high pressures has not been reported. This study investigates the phase transformations and microstructural stability of laser directed energy deposition (DED-LB) made Fe67Cu33 alloy (nominal composition in at.%) under high static pressure deformation using in-situ synchrotron X-ray diffraction under pressure, postmortem high-resolution scanning transmission electron microscopy (HR-STEM), and molecular dynamics (MD) simulations. In-situ XRD results reveal a reversible phase transformation from BCC to the hexagonal close-packed (HCP) structure in the Fe grains at an onset pressure of 16.4 GPa, significantly higher than reported in the literature for pure Fe. Although no high-pressure phase transition was observed in the FCC Cu grains through XRD, HR-STEM analysis uncovers a phase transition to the HCP structure in nanoscale metastable BCC Cu precipitates within the BCC Fe matrix. After decompression, the Fe matrix reverted back to the BCC structure with periodic lath martensite, while regions of the nanoscale BCC Cu precipitates retained the metastable HCP structure. MD simulations support the BCC → HCP transition in the embedded nanoscale coherent Cu precipitates, consistent with the classical Burgers mechanism. Thus, by leveraging in-situ XRD observation, postmortem high-resolution S/TEM microscopy, and MD simulations, this study offers profound insights into the distinctive phase transformations induced by high pressure in DED-LB Fe67Cu33 alloy, which is distinguished by its hierarchical microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On the Topotactic Phase Transition Achieving Superconducting Infinite‐Layer Nickelates

Abstract Topotactic reduction is critical to a wealth of phase transitions of current interest, including synthesis of the superconducting nickelate Nd 0.8 Sr 0.2 NiO 2 , reduced from the initial Nd 0.8 Sr 0.2 NiO 3 /SrTiO 3 heterostructure. Due to the highly sensitive and often damaging nature of the topotactic reduction, however, only a handful of research groups have been able to reproduce the superconductivity results. A series of in situ synchrotron‐based investigations reveal that this is due to the necessary formation of an initial, ultrathin layer at the Nd 0.8 Sr 0.2 NiO 3 surface that helps to mediate the introduction of hydrogen into the film such that apical oxygens are first removed from the Nd 0.8 Sr 0.2 NiO 3 / SrTiO 3 (001) interface and delivered into the reducing environment. This allows the square‐planar / perovskite interface to stabilize and propagate from the bottom to the top of the film without the formation of interphase defects. Importantly, neither geometric rotations in the square planar structure nor significant incorporation of hydrogen within the films is detected, obviating its need for superconductivity. These findings unveil the structural basis underlying the transformation pathway and provide important guidance on achieving the superconducting phase in reduced nickelate systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Unified View of Topological Phase Transition in Band Theory

We develop a unified view of topological phase transitions (TPTs) in solids by revising the classical band theory with the inclusion of topology. Reevaluating the band evolution from an “atomic crystal” (a normal insulator (NI)) to a solid crystal, such as a semiconductor, we demonstrate that there exists ubiquitously an intermediate phase of topological insulator (TI), whose critical transition point displays a linear scaling between electron hopping potential and average bond length, underlined by deformation-potential theory. The validity of the scaling relation is verified in various two-dimensional (2D) lattices regardless of lattice symmetry, periodicity, and form of electron hoppings, based on a generic tight-binding model. Significantly, this linear scaling is shown to set an upper bound for the degree of structural disorder to destroy the topological order in a crystalline solid, as exemplified by formation of vacancies and thermal disorder. Our work formulates a simple framework for understanding the physical nature of TPTs with significant implications in practical applications of topological materials.

42 ENGINEERING↗
DOE OSTI2024

Ferromagnetism and structural phase transition in rhombohedral PrI r 3

The synthesis, structural, magnetic, thermal, and transport properties are reported for polycrystalline PrI⁢r 3 . At room temperature PrI⁢r 3 displays the rhombohedral space group R–3m and a PuNi 3 -type structure. At around 70 K a phase transition to a monoclinic C⁢2/m structure is observed and continued cooling reveals temperature independent behavior of the unit cell volume. Further, PrI⁢r 3 undergoes a paramagnetic to ferromagnetic transition with T c =7.5K. The temperature dependent magnetic susceptibility follows the Curie-Weiss law with a positive Curie-Weiss temperature, and an effective moment that is close to the theoretical effective moment for a free P⁢r +3 ion. Finally, the structural transition introduces further complexity into the behavior of PuNi 3 -type materials and highlights the importance of temperature-dependent structural studies to complement physical property measurements in intermetallic compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Statistical mechanics of soft-boson phase transitions

The existence of structure on large (100 Mpc) scales, and limits to anisotropies in the cosmic microwave background radiation (CMBR), have imperiled models of structure formation based solely upon the standard cold dark matter scenario. Novel scenarios, which may be compatible with large scale structure and small CMBR anisotropies, invoke nonlinear fluctuations in the density appearing after recombination, accomplished via the use of late time phase transitions involving ultralow mass scalar bosons. Herein, the statistical mechanics are studied of such phase transitions in several models involving naturally ultralow mass pseudo-Nambu-Goldstone bosons (pNGB's). These models can exhibit several interesting effects at high temperature, which is believed to be the most general possibilities for pNGB's.

Gupta, Arun K.↗
DOE OSTI2023

The curious case of the structural phase transition in SnSe insights from neutron total scattering

Abstract At elevated temperatures SnSe is reported to undergo a structural transition from the low symmetry orthorhombic GeS-type to a higher symmetry orthorhombic TlI-type. Although increasing symmetry should likewise increase lattice thermal conductivity, many experiments on single crystals and polycrystalline materials indicate that this is not the case. Here we present temperature dependent analysis of time-of-flight (TOF) neutron total scattering data in combination with theoretical modeling to probe the local to long-range evolution of the structure. We report that while SnSe is well characterized on average within the high symmetry space group above the transition, over length scales of a few unit cells SnSe remains better characterized in the low symmetry GeS-type space group. Our finding from robust modeling provides further insight into the curious case of a dynamic order-disorder phase transition in SnSe, a model consistent with the soft-phonon picture of the high thermoelectric power above the phase transition.

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

Phase transition dynamics in one-dimensional halide perovskite crystals

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

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

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Hydrostatic pressure mapping of barium titanate phase transitions with quenched FeRh

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗