Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “specific phase transitions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Moderate active Fe 3+ doping enables improved cationic and anionic redox reactions for wide-voltage-range sodium storage

Layered metal oxides are promising cathode materials for sodium-ion batteries (SIBs) due to their high theoretical specific capacity and wide Na + diffusion channels. However, the irreversible phase transitions and cationic/anionic redoxes cause fast capacity decay. Herein, P2-type Na 0.67 Mg 0.1 Mn 0.8 Fe 0.1 O 2 (NMMF-1) cathode material with moderate active Fe 3+ doping has been designed for sodium storage. Uneven Mn 3+ /Mn 4+ distribution is observed in NMMF-1 and the introduction of Fe 3+ is beneficial for reducing the Mn 3+ contents both at the surface and in the bulk to alleviate the Jahn–Teller effect. The moderate Fe 3+ /Fe 4+ redox can realize the best tradeoff between capacity and cyclability. Therefore, the NMMF-1 demonstrates a high capacity (174.7 mAh g -1 at 20 mA g -1 ) and improved cyclability (78.5% over 100 cycles) in a wide-voltage range of 1.5–4.5 V (vs. Na + /Na). In-situ X-ray diffraction reveals a complete solid-solution reaction with a small volume change of 1.7% during charge/discharge processes and the charge compensation is disclosed in detail. This study will provide new insights into designing high-capacity and stable layered oxide cathode materials for SIBs.

25 ENERGY STORAGE↗
DOE OSTI2022

Essential role of magnetic frustration in the phase diagrams of doped cobaltites

Doped perovskite cobaltites (e.g., La 1–x Sr x CoO 3 ) have been extensively studied for their spin-state physics, electronic inhomogeneity, and insulator-metal transitions. Ferromagnetically interacting spin-state polarons emerge at low x in the phase diagram of these compounds, eventually yielding long-range ferromagnetism. The onset of long-range ferromagnetism (x≈0.18) is substantially delayed relative to polaron percolation (x≈0.05), however, generating a troubling inconsistency. Here, in this study, Monte Carlo simulations of a disordered classical spin model are used to establish that previously ignored magnetic frustration is responsible for this effect, enabling faithful reproduction of the magnetic phase diagram.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The NANOGrav 15 yr Data Set: Search for Signals from New Physics

The 15 yr pulsar timing data set collected by the North American Nanohertz Observatory for Gravitational Waves (NANOGrav) shows positive evidence for the presence of a low-frequency gravitational-wave (GW) background. In this paper, we investigate potential cosmological interpretations of this signal, specifically cosmic inflation, scalar-induced GWs, first-order phase transitions, cosmic strings, and domain walls. We find that, with the exception of stable cosmic strings of field theory origin, all these models can reproduce the observed signal. When compared to the standard interpretation in terms of inspiraling supermassive black hole binaries (SMBHBs), many cosmological models seem to provide a better fit resulting in Bayes factors in the range from 10 to 100. However, these results strongly depend on modeling assumptions about the cosmic SMBHB population and, at this stage, should not be regarded as evidence for new physics. Furthermore, we identify excluded parameter regions where the predicted GW signal from cosmological sources significantly exceeds the NANOGrav signal. These parameter constraints are independent of the origin of the NANOGrav signal and illustrate how pulsar timing data provide a new way to constrain the parameter space of these models. Finally, we search for deterministic signals produced by models of ultralight dark matter (ULDM) and dark matter substructures in the Milky Way. We find no evidence for either of these signals and thus report updated constraints on these models. In the case of ULDM, these constraints outperform torsion balance and atomic clock constraints for ULDM coupled to electrons, muons, or gluons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Complexity Phase Diagram for Interacting and Long-Range Bosonic Hamiltonians

Here, we classify phases of a bosonic lattice model based on the computational complexity of classically simulating the system. We show that the system transitions from being classically simulable to classically hard to simulate as it evolves in time, extending previous results to include on-site number-conserving interactions and long-range hopping. Specifically, we construct a complexity phase diagram with easy and hard “phases” and derive analytic bounds on the location of the phase boundary with respect to the evolution time and the degree of locality. We find that the location of the phase transition is intimately related to upper bounds on the spread of quantum correlations and protocols to transfer quantum information. Remarkably, although the location of the transition point is unchanged by on-site interactions, the nature of the transition point does change. Specifically, we find that there are two kinds of transitions, sharp and coarse, broadly corresponding to interacting and noninteracting bosons, respectively. Our Letter motivates future studies of complexity in many-body systems and its interplay with the associated physical phenomena.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Solids with dimpled potential-energy surfaces are ubiquitous in nature and, typically, exhibit structural (elastic or phonon) instabilities. Dimpled potentials are not harmonic; thus, the conventional quasiharmonic approximation at finite temperatures fails to describe anharmonic vibrations in such solids. At sufficiently high temperatures, their crystal structure is stabilized by entropy; in this phase, a diffraction pattern of a periodic crystal is combined with vibrational properties of a phonon glass. As temperature is lowered, the solid undergoes a symmetry-breaking transition and transforms into a lower-symmetry phase with lower lattice entropy. Here, we identify specific features in the potential-energy surface that lead to such polymorphic behavior; we establish reliable estimates for the relative energies and temperatures associated with the anharmonic vibrations and the solid–solid symmetry-breaking phase transitions. We show that computational phonon methods can be applied to address anharmonic vibrations in a polymorphic solid at fixed temperature. To illustrate the ubiquity of this class of materials, we present a range of examples (elemental metals, a shape-memory alloy, and a layered charge-density-wave system); we show that our theoretical predictions compare well with known experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spatially inhomogeneous superconductivity in UTe 2

The newly discovered superconductor UTe 2 is a strong contender for a topological spin-triplet state wherein a multicomponent order parameter arises from two nearly degenerate superconducting states. A key issue is whether both of these states intrinsically exist at ambient pressure. Through thermal expansion and calorimetry, we show that UTe 2 at ambient conditions exhibits two detectable transitions only in some samples, and the size of the thermal expansion jump at each transition varies when the measurement is performed in different regions of the sample. This result indicates that the two transitions arise from two spatially separated regions that are inhomogeneously mixed throughout the volume of the sample, each with a discrete superconducting transition temperature (T c ). Notably, samples with higher T c only show a single transition at ambient pressure. Above 0.3 GPa, however, two transitions are invariably observed in ac calorimetry. Our results not only point to a nearly vertical line (constant pressure) in the pressure-temperature phase diagram but also provide a consistent scenario for the sample dependence of UTe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Magnetic phase diagram and multiple field-induced states in the intermetallic triangular-lattice antiferromagnet NdAuAl 4 Ge 2 with Ising-like spins

Geometrical frustration and the enhancement of strong quantum fluctuations in two-dimensional triangular antiferromagnets can lead to various intriguing phenomena. Here, in this work, we studied the spin-1/2 triangular lattice antiferromagnet NdAuAl 4 Ge 2 . Thermodynamic and transport properties, such as magnetization and specific heat together with the resistivity measurements were performed. In zero field, two successive phase transitions were observed at T N1 = 1.75 ± 0.02 and T N2 = 0.49 ± 0.02 K, respectively. Under magnetic field, XXZ-type anisotropy was revealed with the moments pointing along the easy c axis. For B∥c, multiple field-induced states were observed, and the magnetic phase diagram was established based on the specific-heat and magnetization data. The temperature-dependent resistivity measurements indicate that NdAuAl 4 Ge 2 is a good metal. It is very likely that both the long-range Ruderman-Kittel-Kasuya-Yosida interactions and the geometrical frustration play important roles in this case.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pressure induced irreversible phase transformation in an ordered high-entropy alloy

We report on a pressure induced irreversible phase transformation in an ordered eutectic high-entropy alloy (EHEA) AlCoCrFeNi2.1. The suction cast sample was synthesized by arc melting of raw elements resulting in an ordered B2 and FCC phase mixture for eutectic AlCoCrFeNi2.1 alloy. This phase mixture was confirmed by transmission electron microscopy (TEM) where superlattice reflections corresponding to ordered B2 phase were observed while the FCC phase remains disordered. The B2 phase was observed to be enriched in Nickel and Aluminum while the surrounding FCC phase is enriched in Fe, Cr and Co. The suction-cast EHEA sample was studied by X-ray diffraction under high pressure in a diamond anvil cell with platinum pressure marker to 73 GPa at ambient temperature. The B2 to FCC phase transformation is completed by 3 GPa in sharp contrast to BCC to FCC phase transition of 21 GPa in additively manufactured EHEA samples. The X-ray diffraction and TEM studies of pressure recovered samples show presence of only FCC grains without any specific orientation with respect to starting sample. These results are consistent with molecular dynamics simulations that the presence of B2 phase aids in the formation of the B2 to FCC phase transition under high pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cascade of transitions in twisted and non-twisted graphene layers within the van Hove scenario

Abstract Motivated by measurements of compressibility and STM spectra in twisted bilayer graphene, we analyze the pattern of symmetry breaking for itinerant fermions near a van Hove singularity. Making use of an approximate SU(4) symmetry of the Landau functional, we show that the structure of the spin/isospin order parameter changes with increasing filling via a cascade of transitions. We compute the feedback from different spin/isospin orders on fermions and argue that each order splits the initially 4-fold degenerate van Hove peak in a particular fashion, consistent with the STM data and compressibility measurements, providing a unified interpretation of the cascade of transitions in twisted bilayer graphene. Our results follow from a generic analysis of an SU(4)-symmetric Landau functional and are valid beyond a specific underlying fermionic model. We argue that an analogous van Hove scenario explains the cascade of phase transitions in non-twisted Bernal bilayer and rhombohedral trilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Anisotropic field-induced changes in the superconducting order parameter of UTe 2

UTe 2 is a newly discovered unconventional superconductor, where electron Cooper pairs combine into a spin-triplet ground state. We study the specific heat C( H,T ) of a high-quality UTe 2 single crystal, with a single anomaly at a high superconducting transition temperature T c = 2.1 K and a low residual Sommerfeld coefficient γ 0 . Applying magnetic fields up to 12 T along the crystallographic axes a, b , and c , we observe highly anisotropic behavior in γ 0 ( H ). Below 4 T, γ 0 ( H ) ≈ γ 0 + λi √H (i = a, b, c) , which is expected for an unconventional superconductor with nodes on the Fermi surface away from the direction of the magnetic field. At 4 T ( a and b axes) and 5.5 T ( c axis), distinctive changes in the behavior of γ 0 (H) suggest that a stable low-field ground state begins to evolve above 4 T. The data analysis indicates that the nodes are located near the a–b plane, with possible order parameters d B2u + iεd B1u or d B2u + iεd Au . Our findings support B 2u as the primary superconducting order parameter in UTe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Reflections on bubble walls

We discuss the dynamics of expanding bubble walls in the presence of massive dark photons whose mass changes as they cross the wall. For sufficiently thin walls, we show that there exists a transient kinematic regime characterized by a constant reflection probability of longitudinal — but not transverse — modes. This effect can have important implications for the dynamics of expanding vacuum bubbles in the early Universe. Most notably, it leads to a new source of pressure on the expanding interface, featuring a non-monotonic dependence on the γ-factor of the bubble walls and reaching a peak at intermediate γ-factors that we dub Maximum Dynamic Pressure. When this pressure is large enough to halt the acceleration of the bubble walls, the difference in vacuum energy densities goes into making a fraction of the dark photons relativistic, turning them into dark radiation. If the dark radiation remains relativistic until late times, an observable contribution to ΔNeff is possible for phase transitions with strength α ~ 10 -2 - 10 -1 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Theoretical antiferromagnetism of ordered face-centered cubic Cr-Ni alloys

Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semilocal density-functional theory. The optimization of local magnetic moments significantly increases the driving force for the formation of CrNi 2 , the only experimentally observed intermetallic phase. This structure's ab initio magnetism appears well described by a Heisenberg Hamiltonian with longitudinal spin fluctuations; itinerant Cr moments are induced only by the strength of exchange interactions. The role of magnetism at temperature is less clear and several scenarios are considered based on a review of experimental literature, specifically a failure of the theory, the existence of an overlooked magnetic phase transition, and the coupling of antiferromagnetism to chemical ordering. In conclusion, implications for related commercial and high-entropy alloys are discussed for each case.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Search for a Cloud Phase Feedback in the Arctic Climate System

This project was motivated by a hypothesis involving the transition in lower troposphere temperatures across the freezing point of water. Specifically, at temperatures just below to about ten degrees below freezing, Arctic clouds should be in a mixed-phase, with strong influences from secondary ice production (e.g., the Hallett-Mossop process). At temperatures just above freezing, clouds should become entirely deglaciated. We hypothesized that, with multiple years of ARM data, a statistically significant change could be detected in cloud radiative properties and surface radiative fluxes that could be directly attributed to this phase change. Furthermore, in a gradually warming climate, these phase change-related responses in surface radiation would represent a cloud phase feedback as part of Arctic amplification. We designed this research project to coincide with a new ARM Arctic cloud radar product developed by Ed Luke and collaborators at BNL (Luke et al., 2021: PNAS, doi:10.1073/pnas.2021387118) that explicitly contains SIP cloud properties retrieved from radar data. This research project has successfully concluded after analysis of a much larger North Slope of Alaska (NSA) data sample than originally anticipated, and the results are quite different than originally hypothesized.

58 GEOSCIENCES↗
DOE OSTI2022

Theoretical analysis of the role of complex transition dipole phase in XUV transient-absorption probing of charge migration

We theoretically investigate the role of complex dipole phase in the attosecond probing of charge migration. The iodobromoacetylene ion (ICCBr + ) is considered as an example, in which one can probe charge migration by accessing both the iodine and bromine ends of the molecule with different spectral windows of an extreme-ultraviolet (XUV) pulse. The analytical expression for transient absorption shows that the site-specific information of charge migration is encoded in the complex phase of cross dipole products for XUV transitions between the I-4 d and Br-3 d spectral windows. Ab-initio quantum chemistry calculations on ICCBr + reveal that there is a constant π phase difference between the I-4 d and Br-3 d transient-absorption spectral windows, irrespective of the fine-structure energy splittings. Transient absorption spectra are simulated with a multistate model including the complex dipole phase, and the results correctly reconstruct the charge-migration dynamics via the quantum beats in the two element spectral windows, exhibiting out-of-phase oscillations.

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

Automated piezoresponse force microscopy domain tracking during fast thermally stimulated phase transition in CuInP 2 S 6

Real-time tracking of dynamic nanoscale processes such as phase transitions by scanning probe microscopy is a challenging task, typically requiring extensive and laborious human supervision. Smart strategies to track specific regions of interest (ROI) in the system during such transformations in a fast and automated manner are necessary to study the evolution of the microscopic changes in such dynamic systems. In this work, we realize automated ROI tracking in piezoresponse force microscopy during a fast (≈0.8 °C s –1 ) thermally stimulated ferroelectric-to-paraelectric phase transition in CuInP 2 S 6 . We use a combination of fast (1 frame per second) sparse scanning with compressed sensing image reconstruction and real-time offset correction via phase cross correlation. The applied methodology enables in situ fast and automated functional nanoscale characterization of a certain ROI during external stimulation that generates sample drift and changes local functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polyubiquitin ligand-induced phase transitions are optimized by spacing between ubiquitin units

Biomolecular condensates form via multivalent interactions among key macromolecules and are regulated through ligand binding and/or posttranslational modifications. One such modification is ubiquitination, the covalent addition of ubiquitin (Ub) or polyubiquitin chains to target macromolecules. Specific interactions between polyubiquitin chains and partner proteins, including hHR23B, NEMO, and UBQLN2, regulate condensate assembly or disassembly. Here, we used a library of designed polyubiquitin hubs and UBQLN2 as model systems for determining the driving forces of ligand-mediated phase transitions. Perturbations to either the UBQLN2-binding surface of Ub or the spacing between Ub units reduce the ability of hubs to modulate UBQLN2 phase behavior. By developing an analytical model based on polyphasic linkage principles that accurately described the effects of different hubs on UBQLN2 phase separation, we determined that introduction of Ub to UBQLN2 condensates incurs a significant inclusion energetic penalty. This penalty antagonizes the ability of polyUb hubs to scaffold multiple UBQLN2 molecules and cooperatively amplify phase separation. The extent to which polyubiquitin hubs promote UBQLN2 phase separation is encoded in the spacings between Ub units. This spacing is modulated by chains of different linkages and designed chains of different architectures, thus illustrating how the ubiquitin code regulates functionality via the emergent properties of the condensate. The spacing in naturally occurring linear polyubiquitin chains is already optimized to promote phase separation with UBQLN2. We expect our findings to extend to other condensates, emphasizing the importance of ligand properties, including concentration, valency, affinity, and spacing between binding sites in studies and designs of condensates.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum criticality and topology in non-equilibrium systems

A key goal of condensed matter physics research is to identify new phases of matter, and to understand the universal features of the phase transitions between them. In the past decade, physicists have uncovered a wealth of new phases with interesting surface properties, exemplified by the theoretical prediction and subsequent experimental discovery of topological insulators and superconductors. Traditional condensed matter systems are usually in a thermal equilibrium state and typically at very low temperature. Very recently, experimental advances have sparked interest in the non-equilibrium setting. Non-equilibrium systems can host new phases and phenomena with no equilibrium counterpart, and could also enable robust ways to build quantum memory devices to store and manipulate quantum information in a coherent manner. These phases and phenomena are inherently “dynamical”: they are described not by changes in the arrangement or structure of the constituent particles, but instead marked by sharp distinctions in how the particles move and exchange energy or quantum information. The discovery of robust non-equilibrium phases raises many fundamental questions: Can we develop a systematic theory of states of matter and of dynamical transitions between such states? How can such states be realized and probed experimentally? The main goal of this project was to explore the emergence of topological phases and quantum criticality (two cornerstones of modern condensed matter physics in equilibrium) in such non-equilibrium quantum systems. Specific goals included (1) using tensor networks to efficiently represent non-equilibrium states of matter and their phase transitions; (2) studying and designing new probes for periodically driven systems; and (3) developing analytic and numerical tools to analyze non-equilibrium topological phase transitions. Advances in these directions were achieved using novel techniques appropriate to study the non-equilibrium dynamics in many-body quantum systems combining strong interactions and randomness. Taken together, these results provide a new conceptual framework for understanding the emergence of quantum critical and topological properties in quantum systems far from thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Cation Disordered Anti-Perovskite Cathode Materials with Enhanced Lithium Diffusion and Suppressed Phase Transition

Recently, a new family of anti-perovskite Li 2 TMSO was discovered as promising cathode materials for Li-ion batteries (LIBs) with superiorities in high specific capacity, low cost, and environmental friendliness. However, the applications of these anti-perovskite materials meet severe challenges in the cyclability and rate performance. In this work, a cation-disordered anti-perovskite type solid solution Li 2 Fe 1– x Mn x SO (LFMSO, x = 0, 0.2, 0.5) with excellent electrochemical performance is reported. On the basis of comprehensive structural characterizations, the role of the cation disordering in LFMSO is clarified. In comparison with Li 2 FeSO (LFSO), the reduced Li-ion diffusion barrier and the increased Li-rich octahedral configurations in LFMSO with higher configurational entropy imply the facilitated long-range Li-ion diffusion and the suppressed phase transition, which favor the high-rate capability and cycling stability. In addition, the large lattice distortion and Coulombic interaction between the anions and cations lead to the breathing of the unit cell during charge/discharge. The variation of the unit cell volume decreases to 2.5% upon Li-ion delithiation. A superstructure is observed in LFMSO for the first time. These findings help to pave the way for the research and development of novel cathode materials for the next generation LIBs.

25 ENERGY STORAGE↗