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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Probing Supercritical Phase Transition using Ultrafast X-ray Diagnostics (Final Technical Report)

Over recent years, several hypotheses have been put forward to elucidate supercritical transition states. Despite significant progress on the fundamental understanding of fluids at these supercritical conditions, important questions concerning the microstructure and dynamical processes remain. A particular research issue is hereby the fundamental understanding of the morphology of the molecular microstructure and its effect on the macroscopic behaviour and thermodynamic response functions. It is widely believed that the supercritical state is homogeneous without structural and dynamic observables to distinguish between a liquid and a vapor. However, recent investigations have identified regions of distinct liquid-like or vapor-like properties even under supercritical conditions. Specifically, it was shown that the transition between liquid-like and vapor-like states occurs across an extension to the coexistence line, marked by almost discontinuous changes in fluid properties. This transition was first identified experimentally by Nishikawa and Tanaka and stands in contrast to the classical presentation of the supercritical state space as a featureless, homogeneous domain. Structurally, the most important properties of supercritical fluids are the dynamic heterogeneities and local density fluctuations that are present within the fluid state at the microscopic level. These inhomogeneities are associated with the formation of molecular clusters of various sizes with liquid-like properties separated by voids of unbound gas-phase molecules which continuously restructure itself at picosecond timescales. By utilizing ultrafast X-ray Photon Correlation Spectroscopy (XPCS) at the Linac Coherent Light Source (LCLS) and X-ray synchrotron measurements as an experimental probe of these structural changes at the molecular level we seek to elucidate the higher-order phase transition from a liquid-like to a vapor-like state in the region extending the critical point. Open questions we seek to address particularly with XPCS are: (i) the underlying mechanisms responsible for the density fluctuations at supercritical conditions and how these dynamical processes at the molecular level affect the thermodynamic response functions and (ii) on what timescales do dynamical processes evolve that are associated with thermalization, molecular diffusion, and intermolecular cluster transfer.

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

Phase segregation mechanisms of small molecule-polymer blends unraveled by varying polymer chain architecture

As phase separation between the small-molecule semiconductor and the polymer binder is the key enabler of blend-based organic field-effect transistors (OFETs) fabricated by low-cost solution processing, it is crucial to understand the underlying phase separation mechanisms that determine the phase morphology, which significantly impacts device performance. Beyond the parameter space investigated in previous work, here we investigate the formation of blends by varying the branch architecture of the polymer binder and by shortening the solvent dry time using ultrasonic spray casting. The phase morphologies of the resulting blend films have been thoroughly characterized with a variety of techniques in three dimensions over multiple length scales, including AFM, energy-filtered transmission electron microscope, and neutron reflectivity, and have been correlated with electrical transport performance. From the results, we have inferred that the phase morphology is kinetically determined, limited by the inherent slow movement of polymer macromolecules. The kinetic picture, supported by molecular dynamics modeling, not only consistently explains our observations but also resolves inconsistencies in previous works. The achieved mechanistic understanding will guide further optimization of blend-based organic electronics, such as OFETs and organic photovoltaics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidate the Thermal Degradation Mechanism of Y6‐Based Organic Solar Cells by Establishing Structure‐Property Correlation

Abstract Organic solar cells (OSCs) achieved performance booming benefiting from the emerging of non‐fullerene acceptors, while inadequate device stability hampers their further application. At present, the prevalent belief attributes the inevitable thermal degradation of OSC device to morphological instability caused by excessive phase separation and crystallization in the active layer during device operation. However, it is inapplicable for state‐of‐art Y6‐based devices which strongly degrade before large‐scale morphology change. Herein, an alternative degradation mechanism is elucidated wherein molecular orientation change and demixing induced performance degradation in Y6‐based devices. Distinct from IT‐4F‐based counterpart, Y6‐based devices suffer severe thermal degradation dominated by open‐circuit voltage (V OC ) and fill factor (FF) losses. TheV OC loss is attributed to molecular orientation transition of polymer donors from edge‐on to face‐on, leading to a strong built‐in potential reduction and increase in non‐radiative loss due to energy level shifting. As forFFdecay, discontinuous acceptor phases result in electron mobility decrease by over orders of magnitude, originating from the increased molecular stacking and phase separation. This work reveals the thermal degradation mechanism for Y6‐based devices and correlates the photoelectric properties with morphology instability, which will offer guidance for improving the stability of high‐performance OSCs.

Chemistry↗
DOE OSTI2024

Two-Dimensional Moiré Polaronic Electron Crystals

Two-dimensional moiré materials have emerged as the most versatile platform for realizing quantum phases of electrons. Here, we explore the stability origins of correlated states in WSe 2 /WS 2 moiré superlattices. We find that ultrafast electronic excitation leads to partial melting of the Mott states on timescales 5 times longer than predictions from the charge hopping integrals and that the melting rates are thermally activated, with activation energies of 1⁢8±3 and 1⁢3±2 meV for the one- and two-hole Mott states, respectively, suggesting significant electron-phonon coupling. A density functional theory calculation of the one-hole Mott state confirms polaron formation and yields a hole-polaron binding energy of 16 meV. These findings reveal a close interplay of electron-electron and electron-phonon interactions in stabilizing the polaronic Mott insulators at transition metal dichalcogenide moiré interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Magnetotransport of Sm 2 Ir 2 O 7 across the pressure-induced quantum-critical phase boundary

Rare-earth pyrochlore iridates host two interlocking magnetic sublattices of corner-sharing tetrahedra and can harbour a unique combination of frustrated moments, exotic excitations and highly correlated electrons. They are also the first systems predicted to display both topological Weyl semimetal and axion insulator phases. We have measured the transport and magnetotransport properties of single-crystal Sm 2 Ir 2 O 7 up to and beyond the pressure-induced quantum critical point for all-in-all-out (AIAO) Ir order at p c = 63 kbar previously identified by resonant X-ray scattering and close to which Weyl semimetallic behavior has been previously predicted. Our findings overturn the accepted expectation that the suppression of AIAO order should lead to metallic conduction persisting down to zero temperature. Instead, the resistivity-minimum temperature, which tracks the decrease in the AIAO ordering temperature for pressures up to 30 kbar, begins to increase under further application of pressure, pointing to the presence of a second as-yet unidentified mechanism leading to non-metallic behavior. The magnetotransport does track the suppression of Ir magnetism, however, with a strong hysteresis observed only within the AIAO phase boundary, similar to that found for Ho 2 Ir 2 O 7 and attributed to plastic deformation of Ir domains. Around pc we find the emergence of a new type of electronic phase, characterized by a negative magnetoresistance with small hysteresis at the lowest temperatures, and hysteresis-free positive magnetoresistance above approximately 5K. The temperature dependence of our low-temperature transport data are found to be best described by a model consistent with a Weyl semimetal across the entire pressure range.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Magnetotransport of Sm 2 Ir 2 O 7 across the pressure-induced quantum-critical phase boundary

Rare-earth pyrochlore iridates host two interlocking magnetic sublattices of corner-sharing tetrahedra and can harbour a unique combination of frustrated moments, exotic excitations and highly correlated electrons. They are also the first systems predicted to display both topological Weyl semimetal and axion insulator phases. We have measured the transport and magnetotransport properties of single-crystal Sm 2 Ir 2 O 7 up to and beyond the pressure-induced quantum critical point for all-in-all-out (AIAO) Ir order at $p_c$ = 63 kbar previously identified by resonant X-ray scattering and close to which Weyl semimetallic behavior has been previously predicted. Our findings overturn the accepted expectation that the suppression of AIAO order should lead to metallic conduction persisting down to zero temperature. Instead, the resistivity-minimum temperature, which tracks the decrease in the AIAO ordering temperature for pressures up to 30 kbar, begins to increase under further application of pressure, pointing to the presence of a second as-yet unidentified mechanism leading to non-metallic behavior. The magnetotransport does track the suppression of Ir magnetism, however, with a strong hysteresis observed only within the AIAO phase boundary, similar to that found for Ho 2 Ir 2 O 7 and attributed to plastic deformation of Ir domains. Around $p_c$ we find the emergence of a new type of electronic phase, characterized by a negative magnetoresistance with small hysteresis at the lowest temperatures, and hysteresis-free positive magnetoresistance above approximately 5 K. The temperature dependence of our low-temperature transport data are found to be best described by a model consistent with a Weyl semimetal across the entire pressure range.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Determination of Intermolecular Distances in Dilute Solutions of Macroions and Their Direct Correlations with Self-Assembly and Macrophase Transitions

Here, this work demonstrates new attempts to determine the intermolecular distances between charged macroionic solutes in their dilute solutions, which regulate the solute’s microphase (self-assembly) and macrophase transitions. Small-angle X-ray scattering (SAXS) and analytical ultracentrifuge (AUC) techniques were applied to determine the intermolecular distances for the 2.42 nm-sized, spherical uranyl peroxide molecular cluster {U 60 } in their self-assembled states in dilute aqueous solution and concentrated phases, respectively. The counterion-mediated attraction among {U 60 } leads to characteristic, inter-{U 60 } distances in solutions, which increase gradually with decreasing the strength of introduced counterions (e.g., lower valency). The gradual increment of inter-{U 60 } distance demonstrates a nice correlation with the macroscopic phase transitions of {U 60 }, from single crystals to concentrated fluids containing rigid 2-D sheets, then to dilute solutions containing a small amount of standalone, floating 2-D sheets of {U 60 }, and finally to dilute solutions containing a limited amount of self-assembled single-layered, spherical blackberry structures of different sizes from the bending of more flexible 2-D sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electronic Origin of Delicate Antiferromagnetism in Fe 𝑥 ⁢NbS 2

Among the family of intercalated transition-metal dichalcogenides (TMDs), Fe 𝑥 ⁢NbS 2 is found to possess unique current-induced resistive switching behaviors, tunable antiferromagnetic states, and a commensurate charge order, all of which are tied to a critical Fe doping of 𝑥 𝑐 = 1/3. However, the electronic origin of such extreme stoichiometry sensitivities remains unclear. Combining angle-resolved photoemission spectroscopy (ARPES) with density functional theory (DFT) calculations, we identify and characterize a dramatic eV-scale electronic restructuring that occurs across the 𝑥𝑐. Moment-carrying Fe 3⁢𝑑 𝑧 2 electrons manifest as narrow bands within 200 meV of the Fermi level, distinct from other transition metal intercalated TMD magnets. These states strongly hybridize with itinerant electrons in the TMD layer and rapidly lose coherence above 𝑥 𝑐 due to correlation-driven effects. This sudden quasiparticle decoherence collapses the Fe-Nb hybridization, which explicitly suppresses the out-of-plane effective Fe-Fe exchange interaction, driving the transformation of the magnetic ground state from an antiferromagnetic stripe phase to a zigzag phase. Furthermore, these observations resemble the exceptional electronic and magnetic sensitivity of strongly correlated systems, and demonstrate that quantifying orbital-specific hybridization via ARPES offers an alternative pathway to evaluate effective magnetic exchange in metallic magnets, complementing inelastic neutron and resonant x-ray scattering probes.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2020

Interplay of flat electronic bands with Holstein phonons

Existing quantum Monte Carlo studies have investigated the properties of fermions on a Lieb (CuO 2 ) lattice interacting with on-site or near-neighbor electron-electron coupling. Attention has focused on the interplay of such interactions with the macroscopic degeneracy of local zero-energy modes, from which Bloch states can be formed to produce a flat band in which energy is independent of momentum. The resulting high density of states, in combination with the Stoner criterion, suggests that there should be pronounced instabilities to ordered phases. Indeed, a theorem by Lieb rigorously establishes the existence of ferrimagnetic order. Here we study the charge density wave phases induced by electron-phonon coupling on the Lieb lattice, as opposed to previous work on electron-electron interactions. Our key result is the demonstration of charge density wave phases at one third and two thirds fillings, characterized by long-range density-density correlations between doubly occupied sites on the minority or majority sublattices, and an accompanying gap. Our team also computes the transition temperature to the ordered phase as a function of the electron-phonon coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe 3+ chalcogenide chain

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe 2+ , we comprehensively study an Fe 3+ chalcogenide chain system. Based on first-principles calculations, the Fe 3+ chain has a similar electronic structure to that discussed before for the Fe 2+ chain, because of the similar Fe⁢𝑋 4 (𝑋 = S or Se) tetrahedron-chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation 𝑈/𝑊 region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (𝑈 is the on-site Hubbard repulsion, while 𝑊 is the electronic bandwidth) based on the orbital-selective behavior observed in the charge fluctuations. Furthermore, we do not observe any obvious pairing tendency in the Fe 3+ chain in the electronic-correlation 𝑈/𝑊 region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe 3+ systems. Finally, our results clearly establish the similarities and differences between Fe 2+ and Fe 3+ iron chains, as well as iron ladders.

density matrix renormalization group↗
DOE OSTI2025

Charge-density-wave quantum critical point under pressure in 2 H -TaSe 2

The presence of a quantum-critical point (QCP) at which a nearby ordered phase is suppressed to zero temperature is often invoked to explain emergent quantum phases, e.g. superconductivity. Yet, identifying a QCP and establishing its correlation with superconductivity remains challenging. Materials featuring charge-density-wave (CDW) order and superconductivity offer a clear scenario as both states can be associated with electron-phonon coupling. Here, we uncover a CDW-QCP and demonstrate its interrelation with superconductivity in the prototypical transition-metal dichalcogenide 2 H -TaSe 2 . We determine the evolution of the CDW state up to and beyond its suppression at the critical pressure p c = 19.9(1) GPa by means of X-ray diffraction and inelastic X-ray scattering measurements providing a full crystallographic refinement of the commensurate CDW superstructure. The pressure-induced CDW-QCP in close vicinity to the maximum superconducting transition temperature. Ab-initio lattice dynamical calculations corroborate that 2 H -TaSe 2 features order-parameter fluctuation enhanced superconductivity and can serve as a paradigm to investigate superconductivity near a CDW-QCP.

critical phenomena↗
DOE OSTI2024

Anomalous lattice thermal conductivity increase with temperature in cubic GeTe correlated with strengthening of second-nearest neighbor bonds

Understanding thermal transport mechanisms in phase change materials is critical to elucidating the microscopic picture of phase transitions and advancing thermal energy conversion and storage. Experiments consistently show that cubic phase germanium telluride (GeTe) has an unexpected increase in lattice thermal conductivity with rising temperature. Despite its ubiquity, resolving its origin has remained elusive. In this work, we carry out temperature-dependent lattice thermal conductivity calculations for cubic GeTe through efficient, high-order machine-learned models and additional corrections for coherence effects. We corroborate the calculated phonon properties with our inelastic X-ray scattering measurements. Our calculated lattice thermal conductivity values agree well with experiments and show a similar increasing trend. Through additional bonding strength calculations, we propose that a major contributor to the increasing lattice thermal conductivity is the strengthening of second-nearest neighbor interactions. The findings herein serve to deepen our understanding of thermal transport in phase-change materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Controlling reversible phase transitions in rare-earth nickelates for novel memory devices

Resistive switching in correlated complex oxides is lucrative for emerging applications in neuromorphic computing, and densely scaled non-volatile memory. Electrical conductance of such complex oxides can be controllable switched across multiple orders of magnitude by either (a) electroforming a conduction channel (e.g., in tungsten oxide), or (b) inducing Mott-Hubbard transition (e.g., in rare-earth nickelates)– both via controlled migration of defects (such as oxygen vacancies) under applied bias. Nevertheless, the promise of such defect-driven electronic transitions are far from realized due to a lack of fundamental understanding of the atomic-scale processes that underlie migration and spatiotemporal evolution of oxygen vacancies over nano-to-mesoscopic length/timescales under applied electric field. In this project, we employ a synergistic integration of density functional theory (DFT) calculations, ab initio/classical molecular dynamics (AIMD/CMD) simulations, machine learning (ML), precision synthesis, and multi-modal X-ray imaging experiments to address this knowledge gap. Such an integrated approach offers to elucidate the correlations between subtle structural distortion and oxidation states; treat localized charge carriers; describe defect/ion transport in the presence of electric field; and, in turn, greatly advance the current understanding of microstructural evolution in complex oxides under applied bias. The fundamental knowledge gained from this work will enable precise control over hierarchical defect structures and unravel new routes to manipulate resistance states in complex oxides. This, in turn, will accelerate design of novel devices with desired set of neural functionalities, and high-speed densely-scaled resistive random access memory technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

QCD moat regime and its real-time properties

Dense quantum chromodynamics (QCD) matter may exhibit crystalline phases. Their existence is reflected in a moat regime, where mesonic correlations feature spatial modulations. We study the real-time properties of pions at finite temperature and density in QCD in order to elucidate the nature of this regime. We show that the moat regime arises from particle-hole-like fluctuations near the Fermi surface. This gives rise to a characteristic peak in the spectral function of the pion at nonzero spacelike momentum. This peak can be interpreted as a new quasi particle, the moaton. In addition, our framework also allows us to directly test the stability of the homogeneous chiral phase against the formation of an inhomogeneous condensate in QCD. We find that an inhomogeneous instability is highly unlikely for baryon chemical potentials μ B ≤ 630 MeV . Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Quantum Phases of Transition Metal Dichalcogenide Moiré Systems

Moiré systems provide a rich platform for studies of strong correlation physics. Recent experiments on heterobilayer transition metal dichalcogenide Moiré systems are exciting in that they manifest a relatively simple model system of an extended Hubbard model on a triangular lattice. Inspired by the prospect of the hetero-transition metal dichalcogenide Moiré system’s potential as a solid-state-based quantum simulator, we explore the extended Hubbard model on the triangular lattice using the density matrix renormalization group. Specifically, we explore the two-dimensional phase space spanned by the key tuning parameters in the extended Hubbard model, namely, the kinetic energy strength and the further-range Coulomb interaction strengths. We find competition between Fermi fluid, chiral spin liquid, spin density wave, and charge order. In particular, our finding of the optimal further-range interaction for the chiral correlation presents a tantalizing possibility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Chiral effective field theory calculation of neutrino reactions in warm neutron-rich matter

Neutrino scattering and absorption rates of relevance to supernovae and neutron star mergers are obtained from nuclear matter dynamical structure functions that encode many-body effects from nuclear mean fields and correlations. In this study, we employ nuclear interactions from chiral effective field theory to calculate the density, spin, isospin, and spin-isospin response functions of warm β-equilibrium nuclear matter. We include corrections to the single-particle energies in the mean field approximation as well as vertex corrections resummed in the random phase approximation (RPA), including both direct and exchange diagrams. We find that correlations included through the RPA redistribute the strength of the response to higher energy for neutrino absorption and lower energy for antineutrino absorption. This tends to suppress the absorption rate of electron neutrinos across all relevant energy scales. In contrast, the inclusion of RPA correlations enhances the electron antineutrino absorption rate at low energy and suppresses the rate at high energy. These effects are especially important at high-density and in the vicinity of the neutrino decoupling region. Implications for heavy element nucleosynthesis, electromagnetic signatures of compact object mergers, supernova dynamics, and neutrino detection from galactic supernovae are discussed briefly.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Enhancing chemical bioproduction with rational control of bacterial post-translational modifications

Efficient conversion of inexpensive feedstocks to valuable chemicals by microbes is critical for a robust bioeconomy, but the ability to rationally design bacteria is hampered by insufficient knowledge of how post translational modifications (PTMs) control bacterial protein function and thus bioproduction phenotypes. Our study will focus on the lysine acetylation, a ubiquitous bacterial PTM that can affect the function of enzymes in central metabolism that are often critical for bioproduction processes, disrupt transcriptional regulation, and reduce translation. However, most lysine acetylation data is observational, which means that we do not know when, how, and what specific acetylated residues affect protein function and bacterial physiology. For our model host, we will use a Pseudomonas putida strain that we previously engineered to convert lignocellulosic feedstocks into chemicals such as itaconic acid (ITA). With this strain, we use a dynamic two-stage bioproduction process in which ITA is produced during a non-growth associated production phase. Production is highest during growth stages when lysine acetylation is low in other organisms (early stationary phase) and stalls in conditions where acetylation is highest (late stationary phase). The switch from high to stalled ITA production is also correlated with an unexpected increase in acetate levels – the precursor to non-enzymatic lysine acetylation. As such, we predict that lysine acetylation plays a substantial role in regulating the metabolic pathways required for ITA production. We will develop a generalizable approach that combines high-throughput genetic screens and cutting-edge genome engineering with state-of-the-art proteomics, metabolomics, and genetic code expansion methods to identify and modulate lysine acetylation patterns in bacteria. Ultimately, these strategies aim to manipulate protein expression and acetylation patterns to enhance bioproduction phenotypes (e.g., sustained ITA production in late stationary phase).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Exploring the QCD Phase Diagram

Exploring the QCD phase diagram through relativistic heavy-ion collisions is a primary goal of modern nuclear physics. This contribution focuses on fluctuations and correlations of conserved charges — specifically net-baryon and net-charge cumulants — as sensitive probes of the phase structure and the QCD critical point. We discuss recent theoretical and experimental advancements, highlighting constraints from lattice QCD and new results from the RHIC Beam Energy Scan program. Key challenges in theory-to-experiment comparisons at high baryon density are discussed, alongside the systematic requirements for meaningful physical interpretation. Finally, we identify open issues and outline the discovery potential of future low-energy experiments, such as CBM, in resolving the high-density regime of the phase diagram.

Koch, V. [Lawrence Berkeley National Laboratory (L↗